REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wia_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKLTVGLIG NPNSGKTTLF NQLTGARQRV GNWAGVTVER KEGIFATTDH DATA SEQUENCE QVTLVDLPGT YSLTXXXXXT SLDEQIACHY ILSGDADMLI NVVDASNLER DATA SEQUENCE NLYLTLQLLE LGIPCVVALN MLDIAEKQQV RIDIDALAAR LGCPVIPLXX DATA SEQUENCE XRGRGIEALK IALDRHQANS DLELVHYPQP LLREADLLAQ QMSAQIPPRQ DATA SEQUENCE RRWLGLQMLE GDIYSRAYAG DAADKLDIAL ANLSDEIDDP ALHIADARYQ DATA SEQUENCE TIAAICDAVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 2 Q N 1.253 120.974 119.800 -0.132 0.000 2.417 2 Q HA 0.444 4.784 4.340 0.001 0.000 0.241 2 Q C 0.117 176.161 176.000 0.073 0.000 1.008 2 Q CA -0.048 55.740 55.803 -0.026 0.000 0.901 2 Q CB 0.595 29.332 28.738 -0.001 0.000 1.259 2 Q HN 0.682 nan 8.270 nan 0.000 0.489 3 K N 1.226 121.669 120.400 0.071 0.000 2.174 3 K HA 0.522 4.842 4.320 0.001 0.000 0.275 3 K C -0.929 175.715 176.600 0.074 0.000 1.015 3 K CA -0.478 55.842 56.287 0.054 0.000 0.933 3 K CB 0.708 33.215 32.500 0.011 0.000 1.025 3 K HN 0.480 nan 8.250 nan 0.000 0.463 4 L N 1.144 122.365 121.223 -0.003 0.000 2.470 4 L HA 0.466 4.807 4.340 0.001 0.000 0.268 4 L C -0.514 176.305 176.870 -0.084 0.000 0.964 4 L CA 0.017 54.801 54.840 -0.093 0.000 0.839 4 L CB 2.675 44.552 42.059 -0.303 0.000 1.276 4 L HN 0.740 nan 8.230 nan 0.000 0.403 5 T N 3.904 118.433 114.554 -0.041 0.000 2.744 5 T HA 0.601 4.951 4.350 0.001 0.000 0.291 5 T C -0.517 174.205 174.700 0.036 0.000 0.957 5 T CA -0.281 61.826 62.100 0.012 0.000 1.002 5 T CB 0.996 69.897 68.868 0.055 0.000 0.919 5 T HN 0.300 nan 8.240 nan 0.000 0.468 6 V N 3.052 123.006 119.914 0.066 0.000 2.448 6 V HA 0.697 4.817 4.120 0.001 0.000 0.295 6 V C 0.736 176.937 176.094 0.179 0.000 1.025 6 V CA -0.857 61.505 62.300 0.104 0.000 0.859 6 V CB 1.903 33.789 31.823 0.105 0.000 0.988 6 V HN 1.002 nan 8.190 nan 0.000 0.431 7 G N 3.390 112.318 108.800 0.214 0.000 2.400 7 G HA2 0.573 4.533 3.960 0.001 0.000 0.301 7 G HA3 0.573 4.533 3.960 0.001 0.000 0.301 7 G C -1.207 173.789 174.900 0.160 0.000 1.154 7 G CA -0.410 44.832 45.100 0.236 0.000 0.852 7 G HN 0.563 nan 8.290 nan 0.000 0.511 8 L N 2.701 124.009 121.223 0.143 0.000 2.316 8 L HA 0.732 5.072 4.340 0.001 0.000 0.280 8 L C -1.009 175.910 176.870 0.082 0.000 1.006 8 L CA -1.001 53.916 54.840 0.129 0.000 0.836 8 L CB 1.222 43.400 42.059 0.199 0.000 1.221 8 L HN 0.399 nan 8.230 nan 0.000 0.418 9 I N 4.362 124.965 120.570 0.056 0.000 2.545 9 I HA 0.950 5.120 4.170 0.001 0.000 0.292 9 I C -0.156 175.963 176.117 0.004 0.000 1.040 9 I CA 0.081 61.395 61.300 0.024 0.000 1.068 9 I CB 1.837 39.853 38.000 0.027 0.000 1.251 9 I HN 0.661 nan 8.210 nan 0.000 0.424 10 G N 4.652 113.438 108.800 -0.024 0.000 2.606 10 G HA2 0.284 4.245 3.960 0.001 0.000 0.300 10 G HA3 0.284 4.245 3.960 0.001 0.000 0.300 10 G C -1.482 173.352 174.900 -0.109 0.000 1.360 10 G CA -0.964 44.110 45.100 -0.043 0.000 0.783 10 G HN 0.542 nan 8.290 nan 0.000 0.484 11 N N 0.918 119.533 118.700 -0.143 0.000 2.415 11 N HA 0.380 5.121 4.740 0.001 0.000 0.248 11 N C -2.402 172.916 175.510 -0.321 0.000 1.271 11 N CA -0.914 51.923 53.050 -0.355 0.000 0.913 11 N CB 0.322 38.650 38.487 -0.266 0.000 1.129 11 N HN 0.130 nan 8.380 nan 0.000 0.444 12 P HA 0.042 nan 4.420 nan 0.000 0.268 12 P C -0.325 176.917 177.300 -0.098 0.000 1.208 12 P CA 0.145 63.110 63.100 -0.225 0.000 0.777 12 P CB 0.277 31.859 31.700 -0.196 0.000 0.875 13 N N -0.610 118.067 118.700 -0.038 0.000 2.721 13 N HA -0.168 4.573 4.740 0.001 0.000 0.249 13 N C -0.320 175.192 175.510 0.005 0.000 1.072 13 N CA 0.907 53.958 53.050 0.000 0.000 0.710 13 N CB -2.173 36.331 38.487 0.029 0.000 0.993 13 N HN 0.295 nan 8.380 nan 0.000 0.547 14 S N -1.355 114.338 115.700 -0.012 0.000 2.730 14 S HA 0.446 4.916 4.470 0.001 0.000 0.244 14 S C 1.349 175.950 174.600 0.001 0.000 1.022 14 S CA 0.207 58.406 58.200 -0.002 0.000 1.014 14 S CB 1.007 64.200 63.200 -0.011 0.000 0.963 14 S HN 0.892 nan 8.310 nan 0.000 0.540 15 G N 2.518 111.319 108.800 0.002 0.000 2.132 15 G HA2 -0.288 3.673 3.960 0.001 0.000 0.228 15 G HA3 -0.288 3.673 3.960 0.001 0.000 0.228 15 G C 0.762 175.673 174.900 0.018 0.000 1.000 15 G CA 0.629 45.735 45.100 0.010 0.000 0.693 15 G HN 0.458 nan 8.290 nan 0.000 0.515 16 K N -0.333 120.076 120.400 0.015 0.000 2.026 16 K HA -0.080 4.241 4.320 0.001 0.000 0.208 16 K C 2.472 179.120 176.600 0.079 0.000 1.048 16 K CA 2.060 58.368 56.287 0.036 0.000 0.929 16 K CB -0.300 32.207 32.500 0.012 0.000 0.713 16 K HN 0.299 nan 8.250 nan 0.000 0.439 17 T N 0.265 114.852 114.554 0.055 0.000 2.867 17 T HA -0.079 4.272 4.350 0.001 0.000 0.268 17 T C 1.633 176.413 174.700 0.134 0.000 1.057 17 T CA 1.694 63.842 62.100 0.080 0.000 1.136 17 T CB -0.212 68.664 68.868 0.012 0.000 0.874 17 T HN 0.378 nan 8.240 nan 0.000 0.466 18 T N 2.158 116.758 114.554 0.077 0.000 2.812 18 T HA 0.043 4.394 4.350 0.001 0.000 0.264 18 T C 1.858 176.585 174.700 0.045 0.000 1.042 18 T CA 0.573 62.706 62.100 0.055 0.000 1.140 18 T CB -0.350 68.534 68.868 0.026 0.000 0.870 18 T HN 0.126 nan 8.240 nan 0.000 0.445 19 L N 0.846 122.093 121.223 0.040 0.000 2.056 19 L HA 0.108 4.449 4.340 0.001 0.000 0.207 19 L C 2.007 178.872 176.870 -0.008 0.000 1.078 19 L CA 1.503 56.340 54.840 -0.005 0.000 0.749 19 L CB -0.940 41.113 42.059 -0.010 0.000 0.901 19 L HN 0.233 nan 8.230 nan 0.000 0.433 20 F N 0.846 120.773 119.950 -0.037 0.000 2.065 20 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 20 F C 2.277 178.062 175.800 -0.026 0.000 1.112 20 F CA 2.255 60.242 58.000 -0.022 0.000 1.212 20 F CB -0.481 38.518 39.000 -0.001 0.000 0.975 20 F HN 0.276 nan 8.300 nan 0.000 0.476 21 N N 0.403 119.193 118.700 0.150 0.000 2.223 21 N HA -0.182 4.558 4.740 0.001 0.000 0.185 21 N C 1.737 177.204 175.510 -0.072 0.000 1.016 21 N CA 1.606 54.681 53.050 0.041 0.000 0.863 21 N CB -0.550 37.996 38.487 0.099 0.000 0.983 21 N HN 0.580 nan 8.380 nan 0.000 0.429 22 Q N 0.567 120.316 119.800 -0.085 0.000 2.016 22 Q HA 0.029 4.370 4.340 0.001 0.000 0.200 22 Q C 2.305 178.188 176.000 -0.194 0.000 0.978 22 Q CA 0.808 56.544 55.803 -0.112 0.000 0.833 22 Q CB -0.222 28.456 28.738 -0.099 0.000 0.895 22 Q HN 0.301 nan 8.270 nan 0.000 0.427 23 L N 0.576 121.612 121.223 -0.312 0.000 1.990 23 L HA -0.227 4.114 4.340 0.001 0.000 0.213 23 L C 2.802 179.476 176.870 -0.327 0.000 1.072 23 L CA 1.823 56.360 54.840 -0.505 0.000 0.755 23 L CB -0.941 40.665 42.059 -0.755 0.000 0.889 23 L HN 0.452 nan 8.230 nan 0.000 0.432 24 T N -3.357 111.005 114.554 -0.319 0.000 3.054 24 T HA 0.241 4.591 4.350 0.001 0.000 0.259 24 T C 1.427 176.066 174.700 -0.101 0.000 1.092 24 T CA 0.578 62.560 62.100 -0.197 0.000 1.121 24 T CB 0.153 68.784 68.868 -0.395 0.000 0.912 24 T HN 0.541 nan 8.240 nan 0.000 0.489 25 G N 1.779 110.522 108.800 -0.095 0.000 2.629 25 G HA2 -0.273 3.687 3.960 0.001 0.000 0.313 25 G HA3 -0.273 3.687 3.960 0.001 0.000 0.313 25 G C 1.247 176.142 174.900 -0.008 0.000 1.217 25 G CA 0.909 45.987 45.100 -0.037 0.000 0.994 25 G HN 1.392 nan 8.290 nan 0.000 0.549 26 A N -0.112 122.710 122.820 0.002 0.000 2.195 26 A HA 0.383 4.704 4.320 0.001 0.000 0.210 26 A C 1.759 179.356 177.584 0.022 0.000 1.165 26 A CA 1.154 53.201 52.037 0.017 0.000 0.806 26 A CB 0.036 19.044 19.000 0.013 0.000 0.847 26 A HN 0.564 nan 8.150 nan 0.000 0.482 27 R N 1.492 122.001 120.500 0.014 0.000 4.792 27 R HA 0.143 4.483 4.340 0.001 0.000 0.205 27 R C -0.549 175.771 176.300 0.032 0.000 1.875 27 R CA 0.075 56.186 56.100 0.019 0.000 1.588 27 R CB -0.405 29.903 30.300 0.013 0.000 1.401 27 R HN 0.716 nan 8.270 nan 0.000 0.834 28 Q N 0.998 120.839 119.800 0.067 0.000 2.413 28 Q HA 0.527 4.867 4.340 0.001 0.000 0.276 28 Q C -0.733 175.325 176.000 0.097 0.000 1.099 28 Q CA -1.309 54.579 55.803 0.141 0.000 0.814 28 Q CB 2.300 31.219 28.738 0.301 0.000 1.379 28 Q HN 0.254 nan 8.270 nan 0.000 0.436 29 R N -0.690 119.861 120.500 0.085 0.000 2.795 29 R HA 0.710 5.050 4.340 0.001 0.000 0.275 29 R C -1.336 174.963 176.300 -0.002 0.000 0.981 29 R CA -0.898 55.220 56.100 0.031 0.000 0.917 29 R CB 1.532 31.837 30.300 0.007 0.000 1.202 29 R HN 0.390 nan 8.270 nan 0.000 0.469 30 V N 1.702 121.598 119.914 -0.031 0.000 2.465 30 V HA 0.650 4.771 4.120 0.001 0.000 0.279 30 V C 0.564 176.602 176.094 -0.093 0.000 1.045 30 V CA 0.061 62.316 62.300 -0.075 0.000 0.938 30 V CB 1.032 32.820 31.823 -0.058 0.000 0.986 30 V HN 0.993 nan 8.190 nan 0.000 0.467 31 G N 3.425 112.133 108.800 -0.153 0.000 3.222 31 G HA2 0.526 4.486 3.960 0.001 0.000 0.263 31 G HA3 0.526 4.486 3.960 0.001 0.000 0.263 31 G C -1.149 173.640 174.900 -0.185 0.000 1.312 31 G CA -0.778 44.228 45.100 -0.157 0.000 0.934 31 G HN 0.542 nan 8.290 nan 0.000 0.577 32 N N -0.927 117.672 118.700 -0.168 0.000 2.335 32 N HA 0.333 5.073 4.740 0.001 0.000 0.304 32 N C -1.360 174.059 175.510 -0.152 0.000 1.135 32 N CA -0.405 52.580 53.050 -0.109 0.000 0.817 32 N CB 1.967 40.450 38.487 -0.006 0.000 1.294 32 N HN 0.477 nan 8.380 nan 0.000 0.497 33 W N 1.004 122.304 121.300 0.000 0.000 2.266 33 W HA 0.442 5.102 4.660 0.000 0.000 0.317 33 W C 0.790 177.326 176.519 0.029 0.000 1.310 33 W CA -0.477 56.879 57.345 0.019 0.000 1.207 33 W CB 0.443 29.915 29.460 0.020 0.000 1.199 33 W HN 0.454 nan 8.180 nan 0.000 0.544 34 A N 3.311 126.309 122.820 0.297 0.000 2.591 34 A HA 0.348 4.668 4.320 0.001 0.000 0.244 34 A C 1.450 179.124 177.584 0.150 0.000 1.031 34 A CA 1.287 53.430 52.037 0.178 0.000 0.767 34 A CB -0.700 18.405 19.000 0.175 0.000 0.942 34 A HN 1.652 nan 8.150 nan 0.000 0.514 35 G N 0.579 109.438 108.800 0.098 0.000 2.225 35 G HA2 -0.092 3.868 3.960 0.001 0.000 0.254 35 G HA3 -0.092 3.868 3.960 0.001 0.000 0.254 35 G C 0.540 175.482 174.900 0.069 0.000 0.988 35 G CA 0.708 45.850 45.100 0.070 0.000 0.625 35 G HN 2.349 nan 8.290 nan 0.000 0.527 36 V N -3.121 116.852 119.914 0.099 0.000 3.164 36 V HA 0.913 5.034 4.120 0.001 0.000 0.313 36 V C 1.369 177.516 176.094 0.089 0.000 1.188 36 V CA 0.784 63.137 62.300 0.088 0.000 1.058 36 V CB 1.138 33.019 31.823 0.096 0.000 1.110 36 V HN 0.871 nan 8.190 nan 0.000 0.453 37 T N -2.136 112.463 114.554 0.074 0.000 3.051 37 T HA 0.169 4.519 4.350 0.001 0.000 0.255 37 T C 0.678 175.429 174.700 0.085 0.000 1.085 37 T CA 0.493 62.630 62.100 0.062 0.000 1.109 37 T CB -0.135 68.757 68.868 0.041 0.000 0.921 37 T HN 0.621 nan 8.240 nan 0.000 0.488 38 V N 2.606 122.595 119.914 0.125 0.000 2.763 38 V HA 0.174 4.295 4.120 0.001 0.000 0.306 38 V C 0.516 176.749 176.094 0.231 0.000 1.059 38 V CA -0.554 61.843 62.300 0.162 0.000 1.138 38 V CB 0.865 32.805 31.823 0.194 0.000 0.940 38 V HN 0.560 nan 8.190 nan 0.000 0.489 39 E N 5.180 125.478 120.200 0.162 0.000 2.249 39 E HA 0.353 4.703 4.350 0.001 0.000 0.280 39 E C -0.232 176.373 176.600 0.008 0.000 1.016 39 E CA -0.804 55.624 56.400 0.046 0.000 0.830 39 E CB 0.887 30.585 29.700 -0.003 0.000 1.081 39 E HN 0.619 nan 8.360 nan 0.000 0.395 40 R N 4.612 124.909 120.500 -0.339 0.000 2.320 40 R HA 0.230 4.571 4.340 0.001 0.000 0.319 40 R C -0.933 175.123 176.300 -0.407 0.000 0.969 40 R CA -0.649 55.074 56.100 -0.629 0.000 0.857 40 R CB 0.740 30.069 30.300 -1.618 0.000 1.160 40 R HN 0.385 nan 8.270 nan 0.000 0.491 41 K N 2.435 122.639 120.400 -0.326 0.000 2.322 41 K HA 0.061 4.382 4.320 0.001 0.000 0.283 41 K C -0.695 175.804 176.600 -0.170 0.000 1.042 41 K CA 0.062 56.165 56.287 -0.307 0.000 0.958 41 K CB 1.133 33.234 32.500 -0.664 0.000 0.984 41 K HN 0.518 nan 8.250 nan 0.000 0.473 42 E N 1.307 121.524 120.200 0.028 0.000 2.248 42 E HA 0.609 4.959 4.350 0.001 0.000 0.267 42 E C -0.980 175.799 176.600 0.298 0.000 0.877 42 E CA -0.848 55.649 56.400 0.162 0.000 0.759 42 E CB 1.623 31.322 29.700 -0.001 0.000 1.182 42 E HN 0.674 nan 8.360 nan 0.000 0.418 43 G N 2.193 111.155 108.800 0.271 0.000 2.766 43 G HA2 0.623 4.583 3.960 0.001 0.000 0.288 43 G HA3 0.623 4.583 3.960 0.001 0.000 0.288 43 G C -1.445 173.463 174.900 0.014 0.000 1.408 43 G CA -0.750 44.399 45.100 0.082 0.000 0.852 43 G HN 0.410 nan 8.290 nan 0.000 0.487 44 I N -0.082 120.489 120.570 0.000 0.000 2.646 44 I HA 0.779 4.949 4.170 0.001 0.000 0.299 44 I C -0.433 175.725 176.117 0.069 0.000 1.036 44 I CA -0.811 60.468 61.300 -0.035 0.000 1.074 44 I CB 1.858 39.832 38.000 -0.043 0.000 1.258 44 I HN 0.623 nan 8.210 nan 0.000 0.430 45 F N 2.154 122.067 119.950 -0.063 0.000 2.789 45 F HA 0.989 5.517 4.527 0.002 0.000 0.319 45 F C -1.221 174.567 175.800 -0.020 0.000 1.168 45 F CA -1.304 56.664 58.000 -0.053 0.000 0.934 45 F CB 1.165 40.118 39.000 -0.078 0.000 1.375 45 F HN 0.556 nan 8.300 nan 0.000 0.480 46 A N 0.730 123.673 122.820 0.205 0.000 2.386 46 A HA 0.847 5.167 4.320 0.001 0.000 0.311 46 A C -0.523 177.181 177.584 0.201 0.000 1.068 46 A CA -0.124 51.959 52.037 0.076 0.000 0.743 46 A CB 1.258 20.291 19.000 0.057 0.000 1.258 46 A HN 1.232 nan 8.150 nan 0.000 0.429 47 T N -1.828 112.805 114.554 0.132 0.000 2.841 47 T HA 0.510 4.860 4.350 0.001 0.000 0.276 47 T C 1.165 175.911 174.700 0.076 0.000 1.003 47 T CA 0.331 62.523 62.100 0.154 0.000 0.995 47 T CB 0.479 69.471 68.868 0.208 0.000 1.260 47 T HN 0.427 nan 8.240 nan 0.000 0.581 48 T N 1.038 115.629 114.554 0.063 0.000 2.665 48 T HA -0.105 4.245 4.350 0.001 0.000 0.268 48 T C 1.001 175.682 174.700 -0.032 0.000 1.035 48 T CA 1.892 64.003 62.100 0.018 0.000 1.151 48 T CB -0.501 68.379 68.868 0.021 0.000 0.862 48 T HN 0.649 nan 8.240 nan 0.000 0.438 49 D N -0.430 119.936 120.400 -0.057 0.000 2.338 49 D HA 0.145 4.785 4.640 0.001 0.000 0.208 49 D C 0.378 176.354 176.300 -0.540 0.000 0.997 49 D CA 0.535 54.368 54.000 -0.279 0.000 0.880 49 D CB 0.187 40.798 40.800 -0.315 0.000 0.980 49 D HN 0.482 nan 8.370 nan 0.000 0.509 50 H N -1.258 117.799 119.070 -0.022 0.000 2.834 50 H HA 0.631 5.187 4.556 0.000 0.000 0.369 50 H C 0.067 175.340 175.328 -0.092 0.000 1.174 50 H CA -0.677 55.337 56.048 -0.056 0.000 1.165 50 H CB 0.848 30.568 29.762 -0.069 0.000 1.820 50 H HN -0.170 nan 8.280 nan 0.000 0.558 51 Q N 1.123 120.934 119.800 0.020 0.000 2.372 51 Q HA 0.610 4.950 4.340 0.001 0.000 0.259 51 Q C -0.956 174.953 176.000 -0.151 0.000 0.993 51 Q CA -0.890 54.864 55.803 -0.082 0.000 0.854 51 Q CB 0.808 29.512 28.738 -0.056 0.000 1.231 51 Q HN 0.523 nan 8.270 nan 0.000 0.462 52 V N 2.265 121.947 119.914 -0.388 0.000 2.481 52 V HA 0.563 4.684 4.120 0.001 0.000 0.286 52 V C 0.363 176.209 176.094 -0.412 0.000 1.042 52 V CA -0.427 61.556 62.300 -0.527 0.000 0.928 52 V CB 2.014 33.162 31.823 -1.125 0.000 0.986 52 V HN 0.917 nan 8.190 nan 0.000 0.462 53 T N 6.241 120.669 114.554 -0.210 0.000 2.770 53 T HA 0.472 4.823 4.350 0.001 0.000 0.297 53 T C -0.537 174.148 174.700 -0.025 0.000 0.997 53 T CA -0.123 61.917 62.100 -0.099 0.000 0.949 53 T CB 0.721 69.571 68.868 -0.031 0.000 0.941 53 T HN 0.390 nan 8.240 nan 0.000 0.457 54 L N 6.178 127.424 121.223 0.037 0.000 2.272 54 L HA 0.597 4.938 4.340 0.001 0.000 0.289 54 L C -0.733 176.290 176.870 0.255 0.000 1.032 54 L CA -0.400 54.541 54.840 0.168 0.000 0.810 54 L CB 0.976 43.184 42.059 0.249 0.000 1.205 54 L HN 0.365 nan 8.230 nan 0.000 0.422 55 V N 4.101 124.131 119.914 0.193 0.000 2.370 55 V HA 0.272 4.392 4.120 0.001 0.000 0.279 55 V C -0.332 175.827 176.094 0.109 0.000 1.029 55 V CA -0.700 61.654 62.300 0.090 0.000 0.870 55 V CB 1.395 33.157 31.823 -0.102 0.000 0.984 55 V HN 0.762 nan 8.190 nan 0.000 0.451 56 D N 4.729 125.147 120.400 0.029 0.000 2.317 56 D HA 0.413 5.054 4.640 0.001 0.000 0.252 56 D C -0.335 175.989 176.300 0.040 0.000 1.174 56 D CA -0.111 53.864 54.000 -0.042 0.000 0.866 56 D CB 0.708 41.241 40.800 -0.444 0.000 1.127 56 D HN 0.421 nan 8.370 nan 0.000 0.467 57 L N 4.966 126.215 121.223 0.044 0.000 2.357 57 L HA 0.468 4.808 4.340 0.001 0.000 0.273 57 L C -1.909 174.957 176.870 -0.005 0.000 1.080 57 L CA -2.106 52.758 54.840 0.040 0.000 0.803 57 L CB 1.010 43.049 42.059 -0.033 0.000 1.174 57 L HN 0.342 nan 8.230 nan 0.000 0.443 58 P HA 0.003 nan 4.420 nan 0.000 0.267 58 P C 0.014 177.269 177.300 -0.074 0.000 1.200 58 P CA -0.085 62.981 63.100 -0.056 0.000 0.772 58 P CB 0.480 32.117 31.700 -0.104 0.000 0.855 59 G N 1.406 110.159 108.800 -0.077 0.000 2.353 59 G HA2 0.350 4.310 3.960 0.001 0.000 0.239 59 G HA3 0.350 4.310 3.960 0.001 0.000 0.239 59 G C -0.472 174.337 174.900 -0.153 0.000 1.295 59 G CA 0.396 45.423 45.100 -0.122 0.000 0.884 59 G HN 0.511 nan 8.290 nan 0.000 0.537 60 T N 1.394 115.821 114.554 -0.210 0.000 3.193 60 T HA 0.300 4.651 4.350 0.001 0.000 0.332 60 T C 0.214 174.802 174.700 -0.187 0.000 1.208 60 T CA -0.549 61.462 62.100 -0.149 0.000 1.080 60 T CB 0.683 69.525 68.868 -0.044 0.000 1.180 60 T HN 0.375 nan 8.240 nan 0.000 0.469 61 Y N 2.545 122.885 120.300 0.066 0.000 2.457 61 Y HA 0.345 4.894 4.550 -0.000 0.000 0.292 61 Y C 1.599 177.602 175.900 0.173 0.000 1.125 61 Y CA 0.601 58.761 58.100 0.100 0.000 1.254 61 Y CB 0.465 38.968 38.460 0.071 0.000 1.012 61 Y HN 0.588 nan 8.280 nan 0.000 0.555 62 S N -1.453 114.410 115.700 0.272 0.000 2.558 62 S HA 0.246 4.716 4.470 0.001 0.000 0.277 62 S C -0.019 174.690 174.600 0.181 0.000 1.143 62 S CA -0.765 57.601 58.200 0.276 0.000 0.865 62 S CB 0.283 63.737 63.200 0.424 0.000 1.102 62 S HN 0.128 nan 8.310 nan 0.000 0.454 63 L N 2.229 123.555 121.223 0.170 0.000 2.275 63 L HA 0.092 4.432 4.340 0.001 0.000 0.215 63 L C 1.542 178.517 176.870 0.174 0.000 1.119 63 L CA 1.455 56.385 54.840 0.151 0.000 0.790 63 L CB -0.726 41.437 42.059 0.173 0.000 0.919 63 L HN 0.932 nan 8.230 nan 0.000 0.443 71 S N 0.852 116.571 115.700 0.032 0.000 2.593 71 S HA 0.457 4.927 4.470 0.001 0.000 0.269 71 S C 1.552 176.155 174.600 0.005 0.000 1.334 71 S CA 0.144 58.356 58.200 0.021 0.000 1.015 71 S CB 0.755 63.970 63.200 0.026 0.000 0.912 71 S HN 0.695 nan 8.310 nan 0.000 0.541 72 L N 3.117 124.336 121.223 -0.007 0.000 2.017 72 L HA -0.077 4.264 4.340 0.001 0.000 0.208 72 L C 1.741 178.570 176.870 -0.067 0.000 1.073 72 L CA 2.066 56.889 54.840 -0.028 0.000 0.745 72 L CB -0.704 41.342 42.059 -0.021 0.000 0.894 72 L HN 0.675 nan 8.230 nan 0.000 0.432 73 D N 0.144 120.503 120.400 -0.067 0.000 2.172 73 D HA -0.233 4.407 4.640 0.001 0.000 0.196 73 D C 2.237 178.479 176.300 -0.097 0.000 0.999 73 D CA 1.623 55.559 54.000 -0.106 0.000 0.856 73 D CB -0.211 40.553 40.800 -0.059 0.000 0.934 73 D HN 0.667 nan 8.370 nan 0.000 0.453 74 E N 1.191 121.370 120.200 -0.035 0.000 2.028 74 E HA -0.222 4.128 4.350 0.001 0.000 0.191 74 E C 1.985 178.582 176.600 -0.006 0.000 0.988 74 E CA 1.408 57.806 56.400 -0.003 0.000 0.799 74 E CB -1.040 28.685 29.700 0.043 0.000 0.755 74 E HN 0.441 nan 8.360 nan 0.000 0.447 75 Q N -0.601 119.200 119.800 0.002 0.000 2.096 75 Q HA -0.174 4.166 4.340 0.001 0.000 0.208 75 Q C 2.395 178.400 176.000 0.008 0.000 0.993 75 Q CA 1.756 57.577 55.803 0.030 0.000 0.862 75 Q CB -0.359 28.384 28.738 0.009 0.000 0.915 75 Q HN 0.503 nan 8.270 nan 0.000 0.416 76 I N 0.371 120.864 120.570 -0.129 0.000 2.163 76 I HA -0.197 3.973 4.170 0.001 0.000 0.240 76 I C 2.449 178.404 176.117 -0.270 0.000 1.081 76 I CA 1.284 62.398 61.300 -0.311 0.000 1.353 76 I CB -1.606 35.964 38.000 -0.718 0.000 1.054 76 I HN 0.131 nan 8.210 nan 0.000 0.407 77 A N 0.084 122.766 122.820 -0.229 0.000 1.892 77 A HA -0.310 4.010 4.320 0.001 0.000 0.218 77 A C 2.670 180.252 177.584 -0.003 0.000 1.188 77 A CA 2.128 54.093 52.037 -0.120 0.000 0.631 77 A CB -1.438 17.507 19.000 -0.092 0.000 0.822 77 A HN 0.550 nan 8.150 nan 0.000 0.447 78 C N -1.547 117.752 119.300 -0.003 0.000 2.413 78 C HA -0.180 4.281 4.460 0.001 0.000 0.278 78 C C 2.676 177.661 174.990 -0.009 0.000 1.224 78 C CA 1.744 60.752 59.018 -0.017 0.000 1.732 78 C CB -1.376 26.365 27.740 0.003 0.000 2.050 78 C HN 0.813 nan 8.230 nan 0.000 0.463 79 H N -1.732 117.351 119.070 0.022 0.000 2.319 79 H HA -0.210 4.346 4.556 0.000 0.000 0.299 79 H C 1.998 177.390 175.328 0.106 0.000 1.092 79 H CA 2.626 58.751 56.048 0.129 0.000 1.302 79 H CB -0.785 29.075 29.762 0.165 0.000 1.373 79 H HN 0.689 nan 8.280 nan 0.000 0.497 80 Y N 0.036 120.273 120.300 -0.105 0.000 2.181 80 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 80 Y C 2.316 178.170 175.900 -0.077 0.000 1.146 80 Y CA 1.884 59.942 58.100 -0.070 0.000 1.164 80 Y CB -0.334 38.127 38.460 0.002 0.000 0.982 80 Y HN 0.267 nan 8.280 nan 0.000 0.515 81 I N -0.601 119.946 120.570 -0.039 0.000 2.406 81 I HA -0.261 3.910 4.170 0.001 0.000 0.249 81 I C 1.977 177.970 176.117 -0.207 0.000 1.122 81 I CA 0.855 62.087 61.300 -0.114 0.000 1.431 81 I CB -0.156 37.814 38.000 -0.049 0.000 1.087 81 I HN 0.214 nan 8.210 nan 0.000 0.424 82 L N 0.044 121.141 121.223 -0.210 0.000 2.291 82 L HA -0.124 4.216 4.340 0.001 0.000 0.214 82 L C 2.617 179.383 176.870 -0.172 0.000 1.120 82 L CA 1.108 55.831 54.840 -0.195 0.000 0.799 82 L CB -0.490 41.420 42.059 -0.249 0.000 0.925 82 L HN 0.332 nan 8.230 nan 0.000 0.446 83 S N -0.469 115.074 115.700 -0.261 0.000 2.453 83 S HA -0.013 4.457 4.470 0.001 0.000 0.231 83 S C 1.739 176.216 174.600 -0.206 0.000 1.005 83 S CA 0.702 58.753 58.200 -0.248 0.000 0.949 83 S CB -0.033 62.963 63.200 -0.339 0.000 0.774 83 S HN 0.524 nan 8.310 nan 0.000 0.510 84 G N 0.930 109.581 108.800 -0.248 0.000 2.179 84 G HA2 -0.348 3.612 3.960 0.001 0.000 0.260 84 G HA3 -0.348 3.612 3.960 0.001 0.000 0.260 84 G C 0.343 175.120 174.900 -0.205 0.000 0.977 84 G CA 0.623 45.607 45.100 -0.192 0.000 0.641 84 G HN 0.579 nan 8.290 nan 0.000 0.533 85 D N 0.450 120.665 120.400 -0.309 0.000 2.158 85 D HA 0.236 4.876 4.640 0.001 0.000 0.197 85 D C 1.778 177.991 176.300 -0.145 0.000 0.995 85 D CA 1.746 55.608 54.000 -0.229 0.000 0.846 85 D CB -0.093 40.522 40.800 -0.308 0.000 0.941 85 D HN 0.954 nan 8.370 nan 0.000 0.456 86 A N 0.016 122.716 122.820 -0.200 0.000 2.309 86 A HA 0.213 4.533 4.320 0.001 0.000 0.298 86 A C 0.569 178.126 177.584 -0.046 0.000 1.165 86 A CA -0.584 51.441 52.037 -0.020 0.000 0.821 86 A CB 0.771 19.839 19.000 0.113 0.000 1.102 86 A HN 0.091 nan 8.150 nan 0.000 0.500 87 D N 1.417 121.802 120.400 -0.025 0.000 2.224 87 D HA 0.024 4.664 4.640 0.001 0.000 0.205 87 D C 0.366 176.647 176.300 -0.032 0.000 0.965 87 D CA 1.498 55.473 54.000 -0.041 0.000 0.852 87 D CB 0.037 40.806 40.800 -0.052 0.000 0.947 87 D HN 0.613 nan 8.370 nan 0.000 0.494 88 M N -0.256 119.341 119.600 -0.005 0.000 2.644 88 M HA 0.346 4.827 4.480 0.001 0.000 0.273 88 M C -1.557 174.774 176.300 0.052 0.000 1.253 88 M CA -0.604 54.706 55.300 0.016 0.000 0.852 88 M CB 3.043 35.650 32.600 0.012 0.000 1.708 88 M HN -0.310 nan 8.290 nan 0.000 0.471 89 L N 2.027 123.282 121.223 0.053 0.000 2.346 89 L HA 0.639 4.979 4.340 0.001 0.000 0.276 89 L C -1.041 175.862 176.870 0.055 0.000 1.006 89 L CA -0.780 54.098 54.840 0.064 0.000 0.817 89 L CB 1.994 44.078 42.059 0.041 0.000 1.272 89 L HN 0.583 nan 8.230 nan 0.000 0.421 90 I N 2.761 123.370 120.570 0.066 0.000 2.297 90 I HA 0.173 4.343 4.170 0.001 0.000 0.291 90 I C -0.086 176.052 176.117 0.034 0.000 1.033 90 I CA -0.223 61.104 61.300 0.046 0.000 1.253 90 I CB 1.075 39.108 38.000 0.055 0.000 1.396 90 I HN 0.495 nan 8.210 nan 0.000 0.476 91 N N 6.699 125.407 118.700 0.013 0.000 2.439 91 N HA 0.222 4.962 4.740 0.001 0.000 0.249 91 N C -0.884 174.629 175.510 0.004 0.000 1.003 91 N CA -0.320 52.733 53.050 0.007 0.000 0.942 91 N CB 1.120 39.604 38.487 -0.005 0.000 1.115 91 N HN 0.235 nan 8.380 nan 0.000 0.505 92 V N 3.968 123.887 119.914 0.008 0.000 2.408 92 V HA 0.270 4.390 4.120 0.001 0.000 0.267 92 V C 0.188 176.284 176.094 0.004 0.000 1.047 92 V CA -0.584 61.719 62.300 0.005 0.000 0.937 92 V CB 0.928 32.757 31.823 0.009 0.000 0.999 92 V HN 0.319 nan 8.190 nan 0.000 0.472 93 V N 3.981 123.898 119.914 0.005 0.000 2.495 93 V HA 0.348 4.469 4.120 0.001 0.000 0.298 93 V C -0.219 175.884 176.094 0.016 0.000 1.031 93 V CA -0.686 61.622 62.300 0.014 0.000 0.871 93 V CB 2.090 33.921 31.823 0.013 0.000 0.988 93 V HN 0.913 nan 8.190 nan 0.000 0.432 94 D N 3.885 124.301 120.400 0.026 0.000 2.336 94 D HA 0.342 4.983 4.640 0.001 0.000 0.249 94 D C 0.978 177.293 176.300 0.026 0.000 1.213 94 D CA 0.153 54.168 54.000 0.026 0.000 0.870 94 D CB 1.913 42.734 40.800 0.036 0.000 1.076 94 D HN 0.597 nan 8.370 nan 0.000 0.483 95 A N 3.171 126.001 122.820 0.017 0.000 2.070 95 A HA -0.143 4.177 4.320 0.001 0.000 0.220 95 A C 2.000 179.595 177.584 0.018 0.000 1.159 95 A CA 1.703 53.748 52.037 0.014 0.000 0.656 95 A CB -0.381 18.624 19.000 0.008 0.000 0.800 95 A HN 0.596 nan 8.150 nan 0.000 0.453 96 S N -1.230 114.483 115.700 0.022 0.000 2.528 96 S HA 0.057 4.528 4.470 0.001 0.000 0.219 96 S C 0.553 175.169 174.600 0.028 0.000 0.985 96 S CA 0.614 58.827 58.200 0.022 0.000 0.914 96 S CB -0.386 62.826 63.200 0.020 0.000 0.776 96 S HN 0.613 nan 8.310 nan 0.000 0.526 97 N N 0.657 119.380 118.700 0.037 0.000 2.517 97 N HA 0.327 5.068 4.740 0.001 0.000 0.285 97 N C 0.457 176.000 175.510 0.056 0.000 1.528 97 N CA -0.191 52.889 53.050 0.048 0.000 0.892 97 N CB 0.917 39.444 38.487 0.066 0.000 1.356 97 N HN 0.032 nan 8.380 nan 0.000 0.495 98 L N 1.411 122.659 121.223 0.042 0.000 2.040 98 L HA -0.309 4.031 4.340 0.001 0.000 0.228 98 L C 2.147 179.049 176.870 0.052 0.000 1.092 98 L CA 2.044 56.908 54.840 0.039 0.000 0.805 98 L CB -0.422 41.652 42.059 0.024 0.000 0.905 98 L HN 0.402 nan 8.230 nan 0.000 0.443 99 E N -1.058 119.171 120.200 0.049 0.000 2.077 99 E HA -0.284 4.066 4.350 0.001 0.000 0.193 99 E C 2.435 179.092 176.600 0.094 0.000 0.989 99 E CA 1.314 57.747 56.400 0.055 0.000 0.800 99 E CB -0.222 29.502 29.700 0.040 0.000 0.746 99 E HN 0.512 nan 8.360 nan 0.000 0.452 100 R N 0.296 120.852 120.500 0.094 0.000 2.148 100 R HA -0.044 4.296 4.340 0.001 0.000 0.227 100 R C 1.681 178.094 176.300 0.189 0.000 1.103 100 R CA 1.423 57.594 56.100 0.118 0.000 0.983 100 R CB -0.095 30.258 30.300 0.087 0.000 0.874 100 R HN 0.237 nan 8.270 nan 0.000 0.451 101 N N 0.166 118.957 118.700 0.152 0.000 2.409 101 N HA -0.075 4.665 4.740 0.001 0.000 0.179 101 N C 1.386 176.980 175.510 0.139 0.000 1.032 101 N CA 0.581 53.717 53.050 0.143 0.000 0.898 101 N CB 0.185 38.726 38.487 0.089 0.000 0.971 101 N HN 0.281 nan 8.380 nan 0.000 0.441 102 L N -0.124 121.184 121.223 0.142 0.000 2.558 102 L HA -0.023 4.317 4.340 0.001 0.000 0.225 102 L C 1.915 178.867 176.870 0.136 0.000 1.128 102 L CA 0.196 55.097 54.840 0.101 0.000 0.868 102 L CB -0.108 41.990 42.059 0.065 0.000 1.006 102 L HN 0.177 nan 8.230 nan 0.000 0.454 103 Y N 0.332 120.675 120.300 0.071 0.000 2.243 103 Y HA -0.219 4.331 4.550 -0.000 0.000 0.293 103 Y C 2.224 178.186 175.900 0.104 0.000 1.124 103 Y CA 1.207 59.363 58.100 0.094 0.000 1.159 103 Y CB 0.093 38.619 38.460 0.111 0.000 1.008 103 Y HN 0.080 nan 8.280 nan 0.000 0.527 104 L N 0.111 121.444 121.223 0.184 0.000 2.012 104 L HA -0.190 4.151 4.340 0.001 0.000 0.210 104 L C 2.145 179.009 176.870 -0.011 0.000 1.073 104 L CA 2.696 57.580 54.840 0.074 0.000 0.748 104 L CB -1.366 40.748 42.059 0.091 0.000 0.891 104 L HN 0.289 nan 8.230 nan 0.000 0.431 105 T N 0.059 114.618 114.554 0.008 0.000 2.665 105 T HA -0.249 4.102 4.350 0.001 0.000 0.268 105 T C 1.845 176.517 174.700 -0.046 0.000 1.035 105 T CA 1.899 63.988 62.100 -0.017 0.000 1.151 105 T CB -0.580 68.290 68.868 0.004 0.000 0.862 105 T HN 0.371 nan 8.240 nan 0.000 0.438 106 L N 1.035 122.230 121.223 -0.047 0.000 2.046 106 L HA -0.117 4.223 4.340 0.001 0.000 0.208 106 L C 2.504 179.331 176.870 -0.071 0.000 1.077 106 L CA 1.696 56.506 54.840 -0.051 0.000 0.747 106 L CB -0.723 41.308 42.059 -0.046 0.000 0.896 106 L HN 0.269 nan 8.230 nan 0.000 0.432 107 Q N -0.394 119.347 119.800 -0.099 0.000 1.998 107 Q HA -0.286 4.054 4.340 0.001 0.000 0.209 107 Q C 2.252 178.033 176.000 -0.364 0.000 1.002 107 Q CA 2.614 58.334 55.803 -0.138 0.000 0.858 107 Q CB -0.617 28.081 28.738 -0.068 0.000 0.932 107 Q HN 0.562 nan 8.270 nan 0.000 0.416 108 L N 0.291 121.360 121.223 -0.256 0.000 2.089 108 L HA -0.260 4.081 4.340 0.001 0.000 0.213 108 L C 2.418 179.157 176.870 -0.218 0.000 1.079 108 L CA 1.094 55.786 54.840 -0.247 0.000 0.758 108 L CB -0.564 41.416 42.059 -0.133 0.000 0.891 108 L HN 0.280 nan 8.230 nan 0.000 0.433 109 L N -0.947 120.186 121.223 -0.150 0.000 2.068 109 L HA -0.118 4.222 4.340 0.001 0.000 0.204 109 L C 2.597 179.412 176.870 -0.092 0.000 1.076 109 L CA 0.947 55.734 54.840 -0.089 0.000 0.753 109 L CB -0.443 41.589 42.059 -0.046 0.000 0.910 109 L HN 0.236 nan 8.230 nan 0.000 0.439 110 E N 0.315 120.456 120.200 -0.097 0.000 2.160 110 E HA -0.241 4.109 4.350 0.001 0.000 0.195 110 E C 2.280 178.767 176.600 -0.189 0.000 0.991 110 E CA 1.127 57.498 56.400 -0.050 0.000 0.810 110 E CB -0.109 29.661 29.700 0.117 0.000 0.742 110 E HN 0.467 nan 8.360 nan 0.000 0.466 111 L N -0.691 120.261 121.223 -0.452 0.000 2.201 111 L HA -0.064 4.276 4.340 0.001 0.000 0.212 111 L C 1.695 178.444 176.870 -0.202 0.000 1.105 111 L CA 0.843 55.428 54.840 -0.426 0.000 0.775 111 L CB -0.115 41.580 42.059 -0.606 0.000 0.913 111 L HN 0.360 nan 8.230 nan 0.000 0.440 112 G N -0.317 108.389 108.800 -0.156 0.000 2.176 112 G HA2 -0.231 3.729 3.960 0.001 0.000 0.253 112 G HA3 -0.231 3.729 3.960 0.001 0.000 0.253 112 G C 0.374 175.224 174.900 -0.083 0.000 0.979 112 G CA -0.074 44.972 45.100 -0.089 0.000 0.641 112 G HN 0.141 nan 8.290 nan 0.000 0.530 113 I N 1.309 121.814 120.570 -0.107 0.000 2.752 113 I HA 0.231 4.401 4.170 0.001 0.000 0.287 113 I C -1.740 174.363 176.117 -0.024 0.000 1.188 113 I CA -2.398 58.856 61.300 -0.076 0.000 1.427 113 I CB -0.433 37.516 38.000 -0.086 0.000 1.365 113 I HN -0.084 nan 8.210 nan 0.000 0.585 114 P HA 0.208 nan 4.420 nan 0.000 0.271 114 P C -0.733 176.642 177.300 0.125 0.000 1.216 114 P CA -0.210 62.932 63.100 0.070 0.000 0.771 114 P CB 0.621 32.319 31.700 -0.002 0.000 0.864 115 C N 3.007 122.419 119.300 0.186 0.000 2.626 115 C HA 0.594 5.054 4.460 0.001 0.000 0.310 115 C C -0.525 174.426 174.990 -0.065 0.000 1.191 115 C CA -0.326 58.721 59.018 0.049 0.000 1.517 115 C CB 1.896 29.639 27.740 0.005 0.000 2.102 115 C HN 0.307 nan 8.230 nan 0.000 0.479 116 V N 3.922 123.801 119.914 -0.059 0.000 2.482 116 V HA 0.336 4.456 4.120 0.001 0.000 0.295 116 V C -0.331 175.731 176.094 -0.054 0.000 1.026 116 V CA -0.490 61.749 62.300 -0.102 0.000 0.856 116 V CB 1.639 33.421 31.823 -0.068 0.000 1.001 116 V HN 0.666 nan 8.190 nan 0.000 0.424 117 V N 4.305 124.181 119.914 -0.063 0.000 2.455 117 V HA 0.498 4.618 4.120 0.001 0.000 0.273 117 V C 0.837 176.912 176.094 -0.031 0.000 1.045 117 V CA -0.037 62.241 62.300 -0.037 0.000 0.976 117 V CB 1.380 33.180 31.823 -0.037 0.000 0.993 117 V HN 0.980 nan 8.190 nan 0.000 0.475 118 A N 6.505 129.314 122.820 -0.019 0.000 2.366 118 A HA 0.607 4.928 4.320 0.001 0.000 0.322 118 A C -0.595 176.981 177.584 -0.014 0.000 1.397 118 A CA -0.408 51.617 52.037 -0.019 0.000 0.984 118 A CB 0.091 19.081 19.000 -0.017 0.000 1.149 118 A HN 0.701 nan 8.150 nan 0.000 0.540 119 L N 4.365 125.579 121.223 -0.015 0.000 2.283 119 L HA 0.341 4.682 4.340 0.001 0.000 0.287 119 L C 0.198 177.064 176.870 -0.007 0.000 1.073 119 L CA 0.110 54.945 54.840 -0.009 0.000 0.822 119 L CB -0.023 42.030 42.059 -0.010 0.000 1.186 119 L HN 0.894 nan 8.230 nan 0.000 0.436 120 N N 3.456 122.154 118.700 -0.003 0.000 3.061 120 N HA 0.470 5.210 4.740 0.001 0.000 0.346 120 N C -0.141 175.370 175.510 0.002 0.000 1.392 120 N CA -0.770 52.279 53.050 -0.003 0.000 0.762 120 N CB 0.285 38.770 38.487 -0.003 0.000 1.367 120 N HN 0.471 nan 8.380 nan 0.000 0.607 121 M N -0.517 119.085 119.600 0.002 0.000 2.253 121 M HA -0.174 4.307 4.480 0.001 0.000 0.195 121 M C -0.108 176.195 176.300 0.005 0.000 0.512 121 M CA 0.161 55.464 55.300 0.005 0.000 0.442 121 M CB -1.498 31.108 32.600 0.010 0.000 1.189 121 M HN 0.505 nan 8.290 nan 0.000 0.923 122 L N 0.103 121.327 121.223 0.001 0.000 2.156 122 L HA -0.180 4.160 4.340 0.001 0.000 0.208 122 L C 2.356 179.227 176.870 0.001 0.000 1.095 122 L CA 1.674 56.514 54.840 0.000 0.000 0.770 122 L CB -0.474 41.584 42.059 -0.003 0.000 0.914 122 L HN 0.580 nan 8.230 nan 0.000 0.439 123 D N 0.638 121.038 120.400 0.001 0.000 2.149 123 D HA -0.143 4.498 4.640 0.001 0.000 0.201 123 D C 2.345 178.647 176.300 0.004 0.000 0.972 123 D CA 1.510 55.511 54.000 0.002 0.000 0.835 123 D CB -0.749 40.052 40.800 0.001 0.000 0.966 123 D HN 0.292 nan 8.370 nan 0.000 0.476 124 I N 1.810 122.383 120.570 0.005 0.000 2.163 124 I HA -0.063 4.107 4.170 0.001 0.000 0.243 124 I C 2.817 178.939 176.117 0.008 0.000 1.085 124 I CA 2.429 63.734 61.300 0.007 0.000 1.347 124 I CB -1.585 36.421 38.000 0.010 0.000 1.044 124 I HN 0.295 nan 8.210 nan 0.000 0.408 125 A N 0.249 123.073 122.820 0.008 0.000 1.873 125 A HA -0.194 4.127 4.320 0.001 0.000 0.218 125 A C 2.433 180.020 177.584 0.005 0.000 1.193 125 A CA 3.683 55.725 52.037 0.007 0.000 0.629 125 A CB -1.426 17.578 19.000 0.007 0.000 0.826 125 A HN 1.145 nan 8.150 nan 0.000 0.447 126 E N -0.883 119.319 120.200 0.003 0.000 2.012 126 E HA -0.224 4.126 4.350 0.001 0.000 0.197 126 E C 2.353 178.955 176.600 0.003 0.000 1.007 126 E CA 3.385 59.787 56.400 0.003 0.000 0.816 126 E CB -1.575 28.126 29.700 0.001 0.000 0.762 126 E HN 1.055 nan 8.360 nan 0.000 0.451 127 K N -0.753 119.649 120.400 0.003 0.000 2.169 127 K HA -0.235 4.085 4.320 0.001 0.000 0.213 127 K C 2.380 178.983 176.600 0.004 0.000 1.050 127 K CA 3.326 59.615 56.287 0.004 0.000 0.935 127 K CB -1.812 30.691 32.500 0.004 0.000 0.722 127 K HN 1.166 nan 8.250 nan 0.000 0.468 128 Q N -1.130 118.673 119.800 0.005 0.000 2.242 128 Q HA 0.505 4.846 4.340 0.001 0.000 0.246 128 Q C 1.413 177.416 176.000 0.005 0.000 0.883 128 Q CA 1.623 57.429 55.803 0.006 0.000 0.984 128 Q CB -1.112 27.631 28.738 0.008 0.000 1.096 128 Q HN 1.841 nan 8.270 nan 0.000 0.452 129 Q N -1.644 118.159 119.800 0.004 0.000 2.405 129 Q HA -0.107 4.233 4.340 0.001 0.000 0.265 129 Q C 0.704 176.706 176.000 0.004 0.000 1.096 129 Q CA 1.506 57.311 55.803 0.003 0.000 0.982 129 Q CB -2.861 25.879 28.738 0.003 0.000 1.426 129 Q HN 2.028 nan 8.270 nan 0.000 0.527 130 V N -0.975 118.942 119.914 0.004 0.000 2.334 130 V HA 0.843 4.963 4.120 0.001 0.000 0.267 130 V C 0.249 176.345 176.094 0.003 0.000 1.040 130 V CA 0.429 62.731 62.300 0.004 0.000 0.866 130 V CB 0.688 32.515 31.823 0.007 0.000 1.019 130 V HN 1.395 nan 8.190 nan 0.000 0.468 131 R N 5.286 125.787 120.500 0.002 0.000 2.428 131 R HA 0.866 5.206 4.340 0.001 0.000 0.294 131 R C -0.938 175.362 176.300 -0.001 0.000 1.000 131 R CA -0.336 55.764 56.100 0.000 0.000 0.960 131 R CB 1.205 31.505 30.300 -0.001 0.000 1.076 131 R HN 0.855 nan 8.270 nan 0.000 0.475 132 I N 1.399 121.969 120.570 -0.002 0.000 2.533 132 I HA 0.224 4.395 4.170 0.001 0.000 0.290 132 I C -0.700 175.414 176.117 -0.005 0.000 1.056 132 I CA -0.697 60.602 61.300 -0.003 0.000 1.057 132 I CB 2.496 40.495 38.000 -0.002 0.000 1.240 132 I HN 0.726 nan 8.210 nan 0.000 0.423 133 D N 6.435 126.831 120.400 -0.006 0.000 2.422 133 D HA 0.177 4.817 4.640 0.001 0.000 0.227 133 D C 1.163 177.458 176.300 -0.009 0.000 1.190 133 D CA -0.076 53.920 54.000 -0.007 0.000 0.905 133 D CB 0.715 41.511 40.800 -0.007 0.000 1.034 133 D HN 0.327 nan 8.370 nan 0.000 0.507 134 I N 2.999 123.563 120.570 -0.009 0.000 2.113 134 I HA -0.317 3.853 4.170 0.001 0.000 0.242 134 I C 1.819 177.927 176.117 -0.015 0.000 1.057 134 I CA 1.478 62.770 61.300 -0.012 0.000 1.314 134 I CB -0.147 37.845 38.000 -0.013 0.000 1.022 134 I HN 0.382 nan 8.210 nan 0.000 0.408 135 D N -0.313 120.080 120.400 -0.013 0.000 2.323 135 D HA 0.087 4.728 4.640 0.001 0.000 0.209 135 D C 2.166 178.459 176.300 -0.011 0.000 0.973 135 D CA 1.105 55.097 54.000 -0.013 0.000 0.874 135 D CB -0.019 40.775 40.800 -0.010 0.000 0.930 135 D HN 0.378 nan 8.370 nan 0.000 0.521 136 A N 0.565 123.378 122.820 -0.011 0.000 1.935 136 A HA -0.026 4.294 4.320 0.001 0.000 0.214 136 A C 2.024 179.601 177.584 -0.012 0.000 1.178 136 A CA 0.394 52.425 52.037 -0.010 0.000 0.640 136 A CB -0.406 18.589 19.000 -0.009 0.000 0.825 136 A HN 0.179 nan 8.150 nan 0.000 0.447 137 L N 0.274 121.489 121.223 -0.013 0.000 1.970 137 L HA -0.119 4.221 4.340 0.001 0.000 0.212 137 L C 2.708 179.567 176.870 -0.018 0.000 1.071 137 L CA 2.326 57.157 54.840 -0.015 0.000 0.751 137 L CB -1.055 40.995 42.059 -0.014 0.000 0.889 137 L HN 0.368 nan 8.230 nan 0.000 0.432 138 A N -0.460 122.347 122.820 -0.023 0.000 1.915 138 A HA -0.306 4.014 4.320 0.001 0.000 0.220 138 A C 2.440 180.012 177.584 -0.019 0.000 1.198 138 A CA 2.818 54.838 52.037 -0.029 0.000 0.647 138 A CB -1.413 17.569 19.000 -0.031 0.000 0.825 138 A HN 0.653 nan 8.150 nan 0.000 0.456 139 A N -1.068 121.745 122.820 -0.012 0.000 1.930 139 A HA -0.105 4.215 4.320 0.001 0.000 0.217 139 A C 2.206 179.787 177.584 -0.006 0.000 1.175 139 A CA 1.287 53.320 52.037 -0.006 0.000 0.627 139 A CB -0.413 18.584 19.000 -0.005 0.000 0.815 139 A HN 0.474 nan 8.150 nan 0.000 0.443 140 R N -0.457 120.038 120.500 -0.009 0.000 2.120 140 R HA 0.017 4.357 4.340 0.001 0.000 0.234 140 R C 1.799 178.093 176.300 -0.009 0.000 1.123 140 R CA 1.018 57.112 56.100 -0.011 0.000 0.975 140 R CB -0.536 29.755 30.300 -0.014 0.000 0.866 140 R HN 0.523 nan 8.270 nan 0.000 0.446 141 L N -1.017 120.199 121.223 -0.011 0.000 2.354 141 L HA 0.128 4.468 4.340 0.001 0.000 0.212 141 L C 1.196 178.065 176.870 -0.001 0.000 1.091 141 L CA 0.782 55.616 54.840 -0.010 0.000 0.828 141 L CB -0.052 41.995 42.059 -0.020 0.000 0.973 141 L HN 0.431 nan 8.230 nan 0.000 0.461 142 G N 0.340 109.142 108.800 0.004 0.000 2.141 142 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 142 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 142 G C 0.107 175.037 174.900 0.050 0.000 0.982 142 G CA 0.067 45.184 45.100 0.028 0.000 0.662 142 G HN 0.472 nan 8.290 nan 0.000 0.527 143 C N -2.036 117.257 119.300 -0.011 0.000 3.173 143 C HA 0.923 5.383 4.460 0.001 0.000 0.310 143 C C -2.610 172.266 174.990 -0.189 0.000 1.306 143 C CA -1.912 57.034 59.018 -0.121 0.000 1.426 143 C CB 1.626 29.308 27.740 -0.098 0.000 1.800 143 C HN 0.168 nan 8.230 nan 0.000 0.470 144 P HA 0.469 nan 4.420 nan 0.000 0.274 144 P C -1.029 176.190 177.300 -0.135 0.000 1.231 144 P CA -0.232 62.750 63.100 -0.198 0.000 0.790 144 P CB 0.747 32.310 31.700 -0.228 0.000 0.951 145 V N 3.731 123.596 119.914 -0.082 0.000 2.447 145 V HA 0.299 4.419 4.120 0.001 0.000 0.292 145 V C -0.381 175.688 176.094 -0.042 0.000 1.021 145 V CA -0.413 61.854 62.300 -0.055 0.000 0.850 145 V CB 1.356 33.155 31.823 -0.040 0.000 1.005 145 V HN 0.356 nan 8.190 nan 0.000 0.426 146 I N 7.109 127.656 120.570 -0.039 0.000 2.354 146 I HA 0.404 4.575 4.170 0.001 0.000 0.286 146 I C -2.454 173.648 176.117 -0.026 0.000 1.007 146 I CA -2.741 58.540 61.300 -0.031 0.000 1.167 146 I CB 1.817 39.797 38.000 -0.033 0.000 1.320 146 I HN 0.349 nan 8.210 nan 0.000 0.458 147 P HA 0.287 nan 4.420 nan 0.000 0.276 147 P C -0.076 177.213 177.300 -0.019 0.000 1.253 147 P CA -0.140 62.950 63.100 -0.017 0.000 0.766 147 P CB 1.175 32.867 31.700 -0.014 0.000 0.845 153 G N 0.659 109.442 108.800 -0.027 0.000 2.143 153 G HA2 -0.276 3.684 3.960 0.001 0.000 0.249 153 G HA3 -0.276 3.684 3.960 0.001 0.000 0.249 153 G C 1.156 176.038 174.900 -0.031 0.000 0.981 153 G CA 0.706 45.785 45.100 -0.035 0.000 0.665 153 G HN 0.745 nan 8.290 nan 0.000 0.528 154 R N 0.007 120.492 120.500 -0.025 0.000 2.057 154 R HA 0.067 4.408 4.340 0.001 0.000 0.229 154 R C 3.041 179.326 176.300 -0.024 0.000 1.136 154 R CA 1.723 57.811 56.100 -0.021 0.000 0.952 154 R CB -0.645 29.646 30.300 -0.016 0.000 0.848 154 R HN 0.412 nan 8.270 nan 0.000 0.430 155 G N 1.560 110.343 108.800 -0.028 0.000 2.469 155 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 155 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 155 G C 1.324 176.198 174.900 -0.044 0.000 1.150 155 G CA 0.676 45.756 45.100 -0.033 0.000 0.763 155 G HN 0.086 nan 8.290 nan 0.000 0.561 156 I N 1.431 121.966 120.570 -0.059 0.000 2.127 156 I HA -0.117 4.053 4.170 0.001 0.000 0.241 156 I C 2.721 178.797 176.117 -0.069 0.000 1.075 156 I CA 1.136 62.383 61.300 -0.089 0.000 1.334 156 I CB -1.124 36.811 38.000 -0.109 0.000 1.040 156 I HN 0.265 nan 8.210 nan 0.000 0.405 157 E N 1.132 121.307 120.200 -0.042 0.000 2.051 157 E HA -0.177 4.174 4.350 0.001 0.000 0.192 157 E C 2.317 178.913 176.600 -0.006 0.000 0.991 157 E CA 1.499 57.889 56.400 -0.017 0.000 0.799 157 E CB -0.439 29.253 29.700 -0.013 0.000 0.748 157 E HN 0.478 nan 8.360 nan 0.000 0.449 158 A N 1.813 124.626 122.820 -0.012 0.000 1.883 158 A HA -0.180 4.140 4.320 0.001 0.000 0.217 158 A C 2.296 179.875 177.584 -0.008 0.000 1.186 158 A CA 1.461 53.493 52.037 -0.008 0.000 0.624 158 A CB -0.735 18.257 19.000 -0.013 0.000 0.822 158 A HN 0.225 nan 8.150 nan 0.000 0.444 159 L N 0.018 121.228 121.223 -0.022 0.000 1.990 159 L HA -0.211 4.130 4.340 0.001 0.000 0.213 159 L C 2.274 179.149 176.870 0.009 0.000 1.072 159 L CA 2.471 57.297 54.840 -0.023 0.000 0.755 159 L CB -0.558 41.468 42.059 -0.055 0.000 0.889 159 L HN 0.395 nan 8.230 nan 0.000 0.432 160 K N -0.896 119.515 120.400 0.018 0.000 2.097 160 K HA -0.121 4.200 4.320 0.001 0.000 0.205 160 K C 2.046 178.702 176.600 0.093 0.000 1.050 160 K CA 1.230 57.568 56.287 0.085 0.000 0.938 160 K CB -0.208 32.346 32.500 0.090 0.000 0.718 160 K HN 0.268 nan 8.250 nan 0.000 0.442 161 I N 1.593 122.198 120.570 0.059 0.000 2.127 161 I HA -0.268 3.903 4.170 0.001 0.000 0.241 161 I C 2.560 178.715 176.117 0.064 0.000 1.075 161 I CA 1.469 62.804 61.300 0.058 0.000 1.334 161 I CB -1.446 36.575 38.000 0.035 0.000 1.040 161 I HN 0.121 nan 8.210 nan 0.000 0.405 162 A N 0.648 123.494 122.820 0.043 0.000 1.958 162 A HA -0.217 4.103 4.320 0.001 0.000 0.221 162 A C 2.418 180.044 177.584 0.070 0.000 1.178 162 A CA 1.674 53.732 52.037 0.036 0.000 0.642 162 A CB -0.898 18.096 19.000 -0.009 0.000 0.816 162 A HN 0.440 nan 8.150 nan 0.000 0.453 163 L N -0.850 120.420 121.223 0.078 0.000 2.109 163 L HA -0.124 4.216 4.340 0.001 0.000 0.207 163 L C 1.863 178.779 176.870 0.076 0.000 1.086 163 L CA 1.268 56.156 54.840 0.080 0.000 0.760 163 L CB -0.359 41.759 42.059 0.098 0.000 0.910 163 L HN 0.270 nan 8.230 nan 0.000 0.437 164 D N -0.270 120.210 120.400 0.134 0.000 2.183 164 D HA -0.087 4.553 4.640 0.001 0.000 0.203 164 D C 2.227 178.617 176.300 0.151 0.000 0.969 164 D CA 0.931 55.054 54.000 0.204 0.000 0.842 164 D CB 0.050 40.970 40.800 0.201 0.000 0.957 164 D HN 0.272 nan 8.370 nan 0.000 0.484 165 R N -0.666 119.905 120.500 0.117 0.000 2.223 165 R HA 0.051 4.392 4.340 0.001 0.000 0.198 165 R C 0.541 176.918 176.300 0.128 0.000 0.984 165 R CA -0.081 56.081 56.100 0.104 0.000 1.018 165 R CB 0.072 30.421 30.300 0.083 0.000 0.945 165 R HN 0.166 nan 8.270 nan 0.000 0.479 166 H N 0.923 120.005 119.070 0.020 0.000 2.548 166 H HA 0.089 4.646 4.556 0.001 0.000 0.331 166 H C 0.669 175.998 175.328 0.001 0.000 1.093 166 H CA 0.284 56.336 56.048 0.007 0.000 1.367 166 H CB 0.951 30.713 29.762 0.000 0.000 1.455 166 H HN -0.081 nan 8.280 nan 0.000 0.519 167 Q N 3.122 122.709 119.800 -0.356 0.000 2.586 167 Q HA 0.372 4.713 4.340 0.001 0.000 0.243 167 Q C -0.255 175.539 176.000 -0.345 0.000 0.846 167 Q CA 0.579 56.233 55.803 -0.248 0.000 0.959 167 Q CB 0.680 29.334 28.738 -0.139 0.000 1.227 167 Q HN 0.560 nan 8.270 nan 0.000 0.611 168 A N 1.745 124.273 122.820 -0.487 0.000 2.422 168 A HA 0.589 4.910 4.320 0.001 0.000 0.302 168 A C -0.575 176.762 177.584 -0.411 0.000 1.041 168 A CA -0.742 51.093 52.037 -0.336 0.000 0.708 168 A CB 0.997 19.899 19.000 -0.163 0.000 1.257 168 A HN 0.041 nan 8.150 nan 0.000 0.414 169 N N 0.845 119.478 118.700 -0.112 0.000 2.340 169 N HA 0.142 4.882 4.740 0.001 0.000 0.236 169 N C 0.208 175.747 175.510 0.048 0.000 1.296 169 N CA 0.195 53.317 53.050 0.120 0.000 0.896 169 N CB 0.277 38.836 38.487 0.120 0.000 1.127 169 N HN 0.561 nan 8.380 nan 0.000 0.442 170 S N 0.561 116.306 115.700 0.075 0.000 2.549 170 S HA 0.027 4.497 4.470 0.001 0.000 0.279 170 S C -0.135 174.479 174.600 0.025 0.000 1.321 170 S CA -0.700 57.522 58.200 0.036 0.000 1.054 170 S CB 0.105 63.326 63.200 0.035 0.000 0.899 170 S HN 0.469 nan 8.310 nan 0.000 0.497 171 D N 2.796 123.204 120.400 0.014 0.000 2.352 171 D HA 0.086 4.727 4.640 0.001 0.000 0.245 171 D C 0.233 176.545 176.300 0.019 0.000 1.224 171 D CA -0.271 53.739 54.000 0.016 0.000 0.879 171 D CB 0.414 41.221 40.800 0.012 0.000 1.057 171 D HN 0.396 nan 8.370 nan 0.000 0.491 172 L N 0.844 122.080 121.223 0.022 0.000 2.906 172 L HA 0.139 4.479 4.340 0.001 0.000 0.255 172 L C 1.034 177.917 176.870 0.023 0.000 1.166 172 L CA 0.148 54.999 54.840 0.018 0.000 0.977 172 L CB -0.586 41.480 42.059 0.012 0.000 1.313 172 L HN 0.633 nan 8.230 nan 0.000 0.549 173 E N 1.187 121.412 120.200 0.041 0.000 2.222 173 E HA -0.232 4.118 4.350 0.001 0.000 0.189 173 E C 0.910 177.534 176.600 0.041 0.000 1.415 173 E CA 1.038 57.474 56.400 0.061 0.000 0.689 173 E CB -2.521 27.212 29.700 0.056 0.000 1.107 173 E HN 0.526 nan 8.360 nan 0.000 0.350 174 L N -0.950 120.296 121.223 0.038 0.000 1.956 174 L HA -0.105 4.236 4.340 0.001 0.000 0.216 174 L C 1.664 178.519 176.870 -0.025 0.000 1.073 174 L CA 2.046 56.891 54.840 0.009 0.000 0.762 174 L CB -0.275 41.793 42.059 0.016 0.000 0.889 174 L HN 0.565 nan 8.230 nan 0.000 0.433 175 V N -1.133 118.741 119.914 -0.066 0.000 2.686 175 V HA 0.065 4.186 4.120 0.001 0.000 0.295 175 V C -0.060 175.898 176.094 -0.227 0.000 1.057 175 V CA -0.473 61.674 62.300 -0.256 0.000 1.012 175 V CB 1.185 32.683 31.823 -0.542 0.000 1.006 175 V HN 0.250 nan 8.190 nan 0.000 0.477 176 H N 3.666 122.536 119.070 -0.334 0.000 2.725 176 H HA 0.408 4.964 4.556 0.000 0.000 0.283 176 H C -1.521 173.722 175.328 -0.140 0.000 1.110 176 H CA -0.588 55.361 56.048 -0.165 0.000 1.289 176 H CB 0.511 30.234 29.762 -0.065 0.000 1.400 176 H HN 0.613 nan 8.280 nan 0.000 0.493 177 Y N 4.377 124.680 120.300 0.005 0.000 2.320 177 Y HA 0.243 4.794 4.550 0.001 0.000 0.324 177 Y C -1.803 174.026 175.900 -0.118 0.000 1.190 177 Y CA -2.545 55.526 58.100 -0.048 0.000 1.215 177 Y CB 0.497 38.972 38.460 0.026 0.000 1.221 177 Y HN 0.651 nan 8.280 nan 0.000 0.486 178 P HA 0.016 nan 4.420 nan 0.000 0.269 178 P C 0.247 177.571 177.300 0.041 0.000 1.209 178 P CA -0.115 62.983 63.100 -0.002 0.000 0.776 178 P CB 0.907 32.584 31.700 -0.039 0.000 0.876 179 Q N 4.110 123.935 119.800 0.041 0.000 2.062 179 Q HA -0.196 4.145 4.340 0.001 0.000 0.209 179 Q C -0.720 175.285 176.000 0.007 0.000 0.996 179 Q CA 2.859 58.686 55.803 0.040 0.000 0.859 179 Q CB -2.063 26.699 28.738 0.041 0.000 0.920 179 Q HN 0.463 nan 8.270 nan 0.000 0.415 180 P HA -0.181 nan 4.420 nan 0.000 0.215 180 P C 1.008 178.279 177.300 -0.048 0.000 1.157 180 P CA 1.286 64.365 63.100 -0.035 0.000 0.874 180 P CB -0.103 31.562 31.700 -0.058 0.000 0.790 181 L N -2.070 119.118 121.223 -0.057 0.000 2.017 181 L HA -0.181 4.159 4.340 0.001 0.000 0.208 181 L C 2.467 179.274 176.870 -0.106 0.000 1.073 181 L CA 1.324 56.114 54.840 -0.083 0.000 0.745 181 L CB -1.072 40.942 42.059 -0.075 0.000 0.894 181 L HN -0.043 nan 8.230 nan 0.000 0.432 182 L N -0.625 120.552 121.223 -0.077 0.000 1.943 182 L HA -0.248 4.092 4.340 0.001 0.000 0.215 182 L C 2.804 179.645 176.870 -0.047 0.000 1.074 182 L CA 1.418 56.214 54.840 -0.074 0.000 0.759 182 L CB -0.644 41.417 42.059 0.003 0.000 0.888 182 L HN 0.207 nan 8.230 nan 0.000 0.433 183 R N 0.159 120.646 120.500 -0.021 0.000 2.206 183 R HA -0.289 4.051 4.340 0.001 0.000 0.240 183 R C 2.209 178.491 176.300 -0.030 0.000 1.117 183 R CA 2.493 58.583 56.100 -0.017 0.000 0.915 183 R CB -0.470 29.823 30.300 -0.012 0.000 0.888 183 R HN 0.372 nan 8.270 nan 0.000 0.432 184 E N -0.198 119.978 120.200 -0.040 0.000 2.118 184 E HA -0.205 4.145 4.350 0.001 0.000 0.195 184 E C 1.908 178.475 176.600 -0.054 0.000 0.992 184 E CA 1.341 57.714 56.400 -0.044 0.000 0.804 184 E CB -0.305 29.365 29.700 -0.050 0.000 0.741 184 E HN 0.577 nan 8.360 nan 0.000 0.458 185 A N 1.592 124.366 122.820 -0.077 0.000 1.933 185 A HA -0.185 4.135 4.320 0.001 0.000 0.218 185 A C 1.741 179.291 177.584 -0.056 0.000 1.175 185 A CA 1.744 53.726 52.037 -0.092 0.000 0.628 185 A CB -0.302 18.605 19.000 -0.155 0.000 0.814 185 A HN 0.046 nan 8.150 nan 0.000 0.444 186 D N -0.700 119.676 120.400 -0.041 0.000 2.224 186 D HA 0.053 4.694 4.640 0.001 0.000 0.205 186 D C 2.123 178.416 176.300 -0.012 0.000 0.965 186 D CA 1.290 55.279 54.000 -0.018 0.000 0.852 186 D CB -0.216 40.579 40.800 -0.009 0.000 0.947 186 D HN 0.337 nan 8.370 nan 0.000 0.494 187 L N -0.112 121.101 121.223 -0.017 0.000 2.131 187 L HA 0.097 4.438 4.340 0.001 0.000 0.206 187 L C 2.485 179.347 176.870 -0.013 0.000 1.087 187 L CA 1.096 55.929 54.840 -0.013 0.000 0.767 187 L CB -1.597 40.454 42.059 -0.015 0.000 0.917 187 L HN 0.069 nan 8.230 nan 0.000 0.441 188 L N 0.162 121.373 121.223 -0.020 0.000 2.017 188 L HA -0.155 4.185 4.340 0.001 0.000 0.208 188 L C 3.219 180.087 176.870 -0.003 0.000 1.073 188 L CA 1.278 56.109 54.840 -0.015 0.000 0.745 188 L CB -0.897 41.146 42.059 -0.027 0.000 0.894 188 L HN 0.474 nan 8.230 nan 0.000 0.432 189 A N -0.027 122.791 122.820 -0.003 0.000 1.917 189 A HA -0.336 3.984 4.320 0.001 0.000 0.219 189 A C 2.500 180.091 177.584 0.013 0.000 1.182 189 A CA 2.541 54.584 52.037 0.011 0.000 0.633 189 A CB -1.055 17.953 19.000 0.014 0.000 0.819 189 A HN 0.487 nan 8.150 nan 0.000 0.448 190 Q N -2.318 117.487 119.800 0.007 0.000 2.197 190 Q HA -0.168 4.172 4.340 0.001 0.000 0.207 190 Q C 2.084 178.088 176.000 0.008 0.000 0.984 190 Q CA 2.713 58.520 55.803 0.007 0.000 0.869 190 Q CB -1.594 27.146 28.738 0.003 0.000 0.906 190 Q HN 1.198 nan 8.270 nan 0.000 0.426 191 Q N -0.475 119.329 119.800 0.007 0.000 2.282 191 Q HA 0.600 4.941 4.340 0.001 0.000 0.205 191 Q C 0.781 176.789 176.000 0.014 0.000 0.915 191 Q CA 0.682 56.490 55.803 0.008 0.000 0.949 191 Q CB -0.558 28.182 28.738 0.005 0.000 1.035 191 Q HN 0.867 nan 8.270 nan 0.000 0.484 192 M N -1.352 118.259 119.600 0.019 0.000 2.727 192 M HA 0.709 5.190 4.480 0.001 0.000 0.300 192 M C 0.507 176.822 176.300 0.025 0.000 1.246 192 M CA -0.793 54.523 55.300 0.027 0.000 0.835 192 M CB 1.876 34.500 32.600 0.040 0.000 1.755 192 M HN 0.159 nan 8.290 nan 0.000 0.473 193 S N 0.635 116.352 115.700 0.028 0.000 2.558 193 S HA 0.388 4.858 4.470 0.001 0.000 0.287 193 S C 1.067 175.680 174.600 0.022 0.000 1.321 193 S CA 0.164 58.378 58.200 0.023 0.000 1.048 193 S CB 0.099 63.314 63.200 0.025 0.000 0.844 193 S HN 0.803 nan 8.310 nan 0.000 0.512 194 A N 1.825 124.654 122.820 0.015 0.000 2.209 194 A HA 0.320 4.641 4.320 0.001 0.000 0.212 194 A C 2.309 179.899 177.584 0.011 0.000 1.158 194 A CA 1.695 53.740 52.037 0.012 0.000 0.742 194 A CB -1.037 17.968 19.000 0.008 0.000 0.790 194 A HN 1.240 nan 8.150 nan 0.000 0.472 195 Q N -0.604 119.204 119.800 0.013 0.000 2.230 195 Q HA 0.322 4.662 4.340 0.001 0.000 0.202 195 Q C 1.146 177.154 176.000 0.014 0.000 0.963 195 Q CA 1.324 57.134 55.803 0.011 0.000 0.866 195 Q CB -1.373 27.374 28.738 0.015 0.000 0.931 195 Q HN 1.307 nan 8.270 nan 0.000 0.452 196 I N 1.859 122.444 120.570 0.025 0.000 2.352 196 I HA 0.531 4.702 4.170 0.001 0.000 0.290 196 I C -2.186 173.941 176.117 0.017 0.000 1.036 196 I CA -2.781 58.536 61.300 0.028 0.000 1.336 196 I CB 0.405 38.437 38.000 0.054 0.000 1.407 196 I HN 0.160 nan 8.210 nan 0.000 0.497 197 P HA 0.101 nan 4.420 nan 0.000 0.267 197 P C -2.108 175.198 177.300 0.010 0.000 1.195 197 P CA -0.848 62.250 63.100 -0.003 0.000 0.773 197 P CB -0.036 31.651 31.700 -0.022 0.000 0.837 198 P HA 0.019 nan 4.420 nan 0.000 0.218 198 P C 1.381 178.700 177.300 0.031 0.000 1.152 198 P CA 1.400 64.512 63.100 0.020 0.000 0.826 198 P CB -0.004 31.704 31.700 0.013 0.000 0.790 199 R N -0.066 120.446 120.500 0.021 0.000 2.127 199 R HA -0.135 4.205 4.340 0.001 0.000 0.238 199 R C 2.305 178.644 176.300 0.064 0.000 1.134 199 R CA 1.217 57.337 56.100 0.033 0.000 0.975 199 R CB -0.652 29.650 30.300 0.004 0.000 0.865 199 R HN 0.415 nan 8.270 nan 0.000 0.447 200 Q N 0.438 120.265 119.800 0.045 0.000 2.049 200 Q HA -0.082 4.258 4.340 0.001 0.000 0.198 200 Q C 2.173 178.270 176.000 0.162 0.000 0.971 200 Q CA 1.009 56.867 55.803 0.092 0.000 0.833 200 Q CB -0.151 28.606 28.738 0.032 0.000 0.896 200 Q HN 0.369 nan 8.270 nan 0.000 0.434 201 R N 0.967 121.527 120.500 0.100 0.000 2.115 201 R HA -0.219 4.122 4.340 0.001 0.000 0.239 201 R C 2.420 178.771 176.300 0.084 0.000 1.133 201 R CA 1.794 57.945 56.100 0.084 0.000 0.935 201 R CB -0.677 29.655 30.300 0.052 0.000 0.853 201 R HN 0.224 nan 8.270 nan 0.000 0.433 202 R N 0.346 120.896 120.500 0.083 0.000 2.094 202 R HA -0.229 4.111 4.340 0.001 0.000 0.239 202 R C 2.154 178.510 176.300 0.092 0.000 1.137 202 R CA 2.180 58.319 56.100 0.064 0.000 0.943 202 R CB -0.512 29.828 30.300 0.067 0.000 0.850 202 R HN 0.391 nan 8.270 nan 0.000 0.433 203 W N 1.148 122.423 121.300 -0.042 0.000 2.358 203 W HA -0.143 4.517 4.660 0.000 0.000 0.303 203 W C 1.760 178.250 176.519 -0.047 0.000 1.208 203 W CA 1.459 58.777 57.345 -0.045 0.000 1.274 203 W CB -0.294 29.146 29.460 -0.033 0.000 1.138 203 W HN 0.099 nan 8.180 nan 0.000 0.515 204 L N 0.419 121.747 121.223 0.176 0.000 2.012 204 L HA -0.145 4.195 4.340 0.001 0.000 0.210 204 L C 2.810 179.618 176.870 -0.102 0.000 1.073 204 L CA 1.593 56.427 54.840 -0.011 0.000 0.748 204 L CB -1.662 40.466 42.059 0.115 0.000 0.891 204 L HN 0.213 nan 8.230 nan 0.000 0.431 205 G N 0.482 109.250 108.800 -0.053 0.000 2.599 205 G HA2 -0.324 3.636 3.960 0.001 0.000 0.219 205 G HA3 -0.324 3.636 3.960 0.001 0.000 0.219 205 G C 1.590 176.392 174.900 -0.163 0.000 1.193 205 G CA 1.329 46.377 45.100 -0.086 0.000 0.778 205 G HN 0.275 nan 8.290 nan 0.000 0.589 206 L N -0.118 120.964 121.223 -0.234 0.000 2.083 206 L HA -0.126 4.215 4.340 0.001 0.000 0.209 206 L C 3.235 179.895 176.870 -0.351 0.000 1.083 206 L CA 1.142 55.788 54.840 -0.324 0.000 0.752 206 L CB -0.318 41.492 42.059 -0.415 0.000 0.899 206 L HN 0.178 nan 8.230 nan 0.000 0.433 207 Q N -0.721 118.784 119.800 -0.493 0.000 2.124 207 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 207 Q C 2.240 178.099 176.000 -0.234 0.000 0.977 207 Q CA 1.581 57.107 55.803 -0.461 0.000 0.850 207 Q CB -0.264 28.052 28.738 -0.703 0.000 0.901 207 Q HN 0.570 nan 8.270 nan 0.000 0.429 208 M N -0.199 119.295 119.600 -0.177 0.000 2.132 208 M HA -0.128 4.352 4.480 0.001 0.000 0.263 208 M C 2.145 178.393 176.300 -0.086 0.000 1.065 208 M CA 1.117 56.357 55.300 -0.099 0.000 1.122 208 M CB -0.195 32.364 32.600 -0.069 0.000 1.365 208 M HN 0.144 nan 8.290 nan 0.000 0.411 209 L N -0.490 120.670 121.223 -0.105 0.000 2.056 209 L HA -0.198 4.142 4.340 0.001 0.000 0.207 209 L C 2.409 179.240 176.870 -0.065 0.000 1.078 209 L CA 1.228 56.018 54.840 -0.083 0.000 0.749 209 L CB -0.643 41.355 42.059 -0.102 0.000 0.901 209 L HN 0.360 nan 8.230 nan 0.000 0.433 210 E N -0.077 120.072 120.200 -0.085 0.000 2.204 210 E HA -0.178 4.172 4.350 0.001 0.000 0.195 210 E C 1.349 177.931 176.600 -0.031 0.000 0.990 210 E CA 0.877 57.248 56.400 -0.048 0.000 0.821 210 E CB 0.099 29.762 29.700 -0.061 0.000 0.750 210 E HN 0.580 nan 8.360 nan 0.000 0.477 211 G N 1.434 110.207 108.800 -0.044 0.000 2.175 211 G HA2 -0.185 3.775 3.960 0.001 0.000 0.182 211 G HA3 -0.185 3.775 3.960 0.001 0.000 0.182 211 G C -0.156 174.730 174.900 -0.023 0.000 1.003 211 G CA 0.056 45.141 45.100 -0.025 0.000 0.666 211 G HN 0.301 nan 8.290 nan 0.000 0.506 212 D N 0.927 121.302 120.400 -0.042 0.000 2.389 212 D HA 0.433 5.074 4.640 0.001 0.000 0.263 212 D C 1.987 178.279 176.300 -0.014 0.000 1.255 212 D CA 0.837 54.817 54.000 -0.033 0.000 0.914 212 D CB 0.501 41.252 40.800 -0.082 0.000 1.116 212 D HN 0.786 nan 8.370 nan 0.000 0.502 213 I N 3.356 123.930 120.570 0.007 0.000 2.406 213 I HA -0.147 4.024 4.170 0.001 0.000 0.249 213 I C 2.336 178.476 176.117 0.038 0.000 1.122 213 I CA 1.943 63.252 61.300 0.016 0.000 1.431 213 I CB -1.947 36.062 38.000 0.015 0.000 1.087 213 I HN 0.642 nan 8.210 nan 0.000 0.424 214 Y N -0.249 120.087 120.300 0.060 0.000 2.544 214 Y HA 0.092 4.643 4.550 0.001 0.000 0.286 214 Y C 2.790 178.809 175.900 0.198 0.000 1.141 214 Y CA 1.478 59.645 58.100 0.112 0.000 1.299 214 Y CB -1.063 37.472 38.460 0.125 0.000 1.030 214 Y HN 0.507 nan 8.280 nan 0.000 0.543 215 S N 0.057 115.844 115.700 0.144 0.000 2.442 215 S HA -0.111 4.360 4.470 0.001 0.000 0.236 215 S C 2.489 177.201 174.600 0.187 0.000 1.007 215 S CA 1.221 59.522 58.200 0.168 0.000 0.965 215 S CB -0.491 62.702 63.200 -0.012 0.000 0.773 215 S HN 0.879 nan 8.310 nan 0.000 0.504 216 R N 1.329 121.892 120.500 0.105 0.000 2.091 216 R HA 0.197 4.538 4.340 0.001 0.000 0.238 216 R C 2.076 178.415 176.300 0.065 0.000 1.136 216 R CA 1.635 57.773 56.100 0.063 0.000 0.959 216 R CB -1.514 28.802 30.300 0.026 0.000 0.856 216 R HN 0.485 nan 8.270 nan 0.000 0.437 217 A N -1.381 121.462 122.820 0.038 0.000 2.281 217 A HA 0.411 4.732 4.320 0.001 0.000 0.231 217 A C 0.941 178.345 177.584 -0.301 0.000 1.317 217 A CA 0.477 52.441 52.037 -0.122 0.000 0.959 217 A CB -0.371 18.521 19.000 -0.181 0.000 0.900 217 A HN 0.688 nan 8.150 nan 0.000 0.497 218 Y N -2.983 117.345 120.300 0.047 0.000 2.460 218 Y HA 0.286 4.837 4.550 0.001 0.000 0.276 218 Y C 2.311 178.239 175.900 0.046 0.000 1.119 218 Y CA 0.160 58.297 58.100 0.062 0.000 1.181 218 Y CB -0.094 38.420 38.460 0.089 0.000 1.304 218 Y HN 0.249 nan 8.280 nan 0.000 0.536 219 A N 0.363 123.285 122.820 0.171 0.000 1.897 219 A HA 0.420 4.740 4.320 0.001 0.000 0.215 219 A C 1.775 179.394 177.584 0.058 0.000 1.181 219 A CA 1.928 54.024 52.037 0.099 0.000 0.620 219 A CB -0.962 18.078 19.000 0.066 0.000 0.821 219 A HN 0.594 nan 8.150 nan 0.000 0.443 220 G N -0.955 107.867 108.800 0.036 0.000 2.501 220 G HA2 -0.234 3.726 3.960 0.001 0.000 0.213 220 G HA3 -0.234 3.726 3.960 0.001 0.000 0.213 220 G C 0.474 175.378 174.900 0.008 0.000 1.158 220 G CA 0.687 45.798 45.100 0.017 0.000 1.079 220 G HN 0.353 nan 8.290 nan 0.000 0.586 221 D N 1.099 121.503 120.400 0.007 0.000 2.194 221 D HA 0.325 4.965 4.640 0.001 0.000 0.204 221 D C 1.951 178.252 176.300 0.002 0.000 0.964 221 D CA 1.686 55.688 54.000 0.002 0.000 0.846 221 D CB -0.573 40.228 40.800 0.001 0.000 0.962 221 D HN 1.172 nan 8.370 nan 0.000 0.490 222 A N -0.550 122.274 122.820 0.006 0.000 2.897 222 A HA 0.481 4.802 4.320 0.001 0.000 0.287 222 A C 0.721 178.308 177.584 0.006 0.000 1.748 222 A CA 0.771 52.811 52.037 0.004 0.000 1.397 222 A CB -0.686 18.317 19.000 0.004 0.000 1.049 222 A HN 0.324 nan 8.150 nan 0.000 0.592 223 A N 1.375 124.196 122.820 0.001 0.000 1.633 223 A HA 0.218 4.539 4.320 0.001 0.000 0.212 223 A C 1.372 178.953 177.584 -0.006 0.000 1.823 223 A CA 0.890 52.927 52.037 -0.000 0.000 1.343 223 A CB -0.215 18.786 19.000 0.002 0.000 1.309 223 A HN 0.549 nan 8.150 nan 0.000 0.404 224 D N 0.200 120.597 120.400 -0.005 0.000 2.216 224 D HA 0.106 4.747 4.640 0.001 0.000 0.208 224 D C 1.868 178.164 176.300 -0.007 0.000 0.960 224 D CA 1.764 55.760 54.000 -0.006 0.000 0.861 224 D CB 0.106 40.903 40.800 -0.005 0.000 0.985 224 D HN 0.333 nan 8.370 nan 0.000 0.493 225 K N 0.154 120.550 120.400 -0.007 0.000 2.555 225 K HA 0.273 4.593 4.320 0.001 0.000 0.193 225 K C 2.017 178.609 176.600 -0.013 0.000 1.032 225 K CA 1.078 57.359 56.287 -0.009 0.000 1.004 225 K CB -1.701 30.794 32.500 -0.007 0.000 0.804 225 K HN 0.304 nan 8.250 nan 0.000 0.496 226 L N 0.421 121.636 121.223 -0.014 0.000 1.973 226 L HA -0.037 4.303 4.340 0.001 0.000 0.208 226 L C 2.738 179.596 176.870 -0.019 0.000 1.073 226 L CA 3.386 58.214 54.840 -0.019 0.000 0.746 226 L CB -2.159 39.888 42.059 -0.020 0.000 0.891 226 L HN 0.718 nan 8.230 nan 0.000 0.433 227 D N -0.041 120.350 120.400 -0.015 0.000 3.691 227 D HA -0.413 4.227 4.640 0.001 0.000 0.228 227 D C 1.863 178.154 176.300 -0.014 0.000 1.236 227 D CA 3.087 57.079 54.000 -0.013 0.000 0.888 227 D CB -0.813 39.981 40.800 -0.010 0.000 0.969 227 D HN 0.649 nan 8.370 nan 0.000 0.560 228 I N 1.305 121.867 120.570 -0.014 0.000 2.127 228 I HA 0.031 4.202 4.170 0.001 0.000 0.241 228 I C 3.313 179.419 176.117 -0.017 0.000 1.075 228 I CA 1.729 63.021 61.300 -0.014 0.000 1.334 228 I CB -0.749 37.244 38.000 -0.012 0.000 1.040 228 I HN 0.445 nan 8.210 nan 0.000 0.405 229 A N 0.413 123.220 122.820 -0.021 0.000 1.908 229 A HA -0.190 4.130 4.320 0.001 0.000 0.218 229 A C 2.284 179.851 177.584 -0.029 0.000 1.181 229 A CA 1.809 53.831 52.037 -0.027 0.000 0.627 229 A CB -1.168 17.813 19.000 -0.032 0.000 0.818 229 A HN 0.480 nan 8.150 nan 0.000 0.445 230 L N -1.106 120.102 121.223 -0.027 0.000 2.191 230 L HA -0.140 4.200 4.340 0.001 0.000 0.212 230 L C 2.813 179.670 176.870 -0.022 0.000 1.103 230 L CA 1.061 55.886 54.840 -0.025 0.000 0.769 230 L CB -0.633 41.413 42.059 -0.021 0.000 0.908 230 L HN 0.385 nan 8.230 nan 0.000 0.438 231 A N 0.103 122.911 122.820 -0.019 0.000 1.975 231 A HA -0.067 4.254 4.320 0.001 0.000 0.215 231 A C 2.022 179.595 177.584 -0.018 0.000 1.170 231 A CA 0.901 52.928 52.037 -0.017 0.000 0.656 231 A CB -0.327 18.665 19.000 -0.013 0.000 0.821 231 A HN 0.371 nan 8.150 nan 0.000 0.449 232 N N -0.000 118.688 118.700 -0.020 0.000 2.309 232 N HA -0.075 4.665 4.740 0.001 0.000 0.182 232 N C 1.565 177.059 175.510 -0.027 0.000 1.018 232 N CA 1.668 54.705 53.050 -0.021 0.000 0.876 232 N CB -0.499 37.976 38.487 -0.021 0.000 0.972 232 N HN 0.461 nan 8.380 nan 0.000 0.434 233 L N -0.444 120.760 121.223 -0.032 0.000 2.416 233 L HA 0.238 4.579 4.340 0.001 0.000 0.216 233 L C 2.564 179.409 176.870 -0.041 0.000 1.098 233 L CA 1.455 56.269 54.840 -0.043 0.000 0.840 233 L CB -1.472 40.554 42.059 -0.054 0.000 0.981 233 L HN 0.266 nan 8.230 nan 0.000 0.462 234 S N 0.810 116.492 115.700 -0.030 0.000 2.368 234 S HA -0.320 4.150 4.470 0.001 0.000 0.226 234 S C 2.002 176.588 174.600 -0.023 0.000 1.044 234 S CA 3.105 61.291 58.200 -0.024 0.000 1.062 234 S CB -0.738 62.451 63.200 -0.017 0.000 0.931 234 S HN 0.882 nan 8.310 nan 0.000 0.440 235 D N 0.306 120.693 120.400 -0.021 0.000 2.317 235 D HA 0.088 4.729 4.640 0.001 0.000 0.211 235 D C 1.903 178.190 176.300 -0.023 0.000 0.966 235 D CA 0.977 54.966 54.000 -0.018 0.000 0.876 235 D CB -0.347 40.444 40.800 -0.014 0.000 0.927 235 D HN 0.761 nan 8.370 nan 0.000 0.519 236 E N -0.918 119.262 120.200 -0.032 0.000 2.057 236 E HA 0.377 4.727 4.350 0.001 0.000 0.190 236 E C 1.110 177.677 176.600 -0.055 0.000 0.969 236 E CA 1.193 57.570 56.400 -0.038 0.000 0.812 236 E CB 0.447 30.121 29.700 -0.042 0.000 0.777 236 E HN 0.684 nan 8.360 nan 0.000 0.455 237 I N 0.135 120.661 120.570 -0.074 0.000 3.181 237 I HA 0.554 4.724 4.170 0.001 0.000 0.311 237 I C -0.555 175.509 176.117 -0.089 0.000 1.287 237 I CA -0.150 61.093 61.300 -0.096 0.000 0.958 237 I CB 1.315 39.202 38.000 -0.189 0.000 1.294 237 I HN 0.108 nan 8.210 nan 0.000 0.467 238 D N -0.785 119.580 120.400 -0.058 0.000 2.808 238 D HA 0.637 5.277 4.640 0.001 0.000 0.249 238 D C -0.122 176.181 176.300 0.005 0.000 1.151 238 D CA 0.334 54.308 54.000 -0.042 0.000 1.089 238 D CB 0.913 41.704 40.800 -0.015 0.000 1.295 238 D HN 1.458 nan 8.370 nan 0.000 0.631 239 D N -0.169 120.266 120.400 0.059 0.000 2.778 239 D HA -0.104 4.536 4.640 0.001 0.000 0.246 239 D C -1.711 174.716 176.300 0.212 0.000 1.107 239 D CA 0.514 54.596 54.000 0.136 0.000 0.732 239 D CB -0.680 40.232 40.800 0.186 0.000 1.055 239 D HN 0.242 nan 8.370 nan 0.000 0.429 240 P HA -0.188 nan 4.420 nan 0.000 0.214 240 P C 1.466 178.839 177.300 0.121 0.000 1.163 240 P CA 2.134 65.273 63.100 0.065 0.000 0.883 240 P CB 0.073 31.770 31.700 -0.006 0.000 0.788 241 A N -0.198 122.667 122.820 0.076 0.000 1.896 241 A HA -0.260 4.061 4.320 0.001 0.000 0.220 241 A C 2.652 180.283 177.584 0.080 0.000 1.206 241 A CA 3.298 55.373 52.037 0.063 0.000 0.647 241 A CB -2.011 17.008 19.000 0.032 0.000 0.828 241 A HN 0.207 nan 8.150 nan 0.000 0.455 242 L N -1.787 119.479 121.223 0.071 0.000 2.201 242 L HA -0.103 4.237 4.340 0.001 0.000 0.212 242 L C 2.471 179.319 176.870 -0.035 0.000 1.105 242 L CA 3.030 57.869 54.840 -0.001 0.000 0.775 242 L CB -2.051 39.977 42.059 -0.051 0.000 0.913 242 L HN 0.714 nan 8.230 nan 0.000 0.440 243 H N -0.587 118.509 119.070 0.043 0.000 2.395 243 H HA 0.051 4.607 4.556 0.001 0.000 0.299 243 H C 2.192 177.587 175.328 0.111 0.000 1.070 243 H CA 1.893 57.976 56.048 0.059 0.000 1.356 243 H CB 0.030 29.821 29.762 0.049 0.000 1.401 243 H HN 0.627 nan 8.280 nan 0.000 0.524 244 I N -0.158 120.560 120.570 0.247 0.000 2.233 244 I HA -0.178 3.992 4.170 0.001 0.000 0.243 244 I C 2.668 178.909 176.117 0.205 0.000 1.093 244 I CA 0.903 62.365 61.300 0.272 0.000 1.380 244 I CB -0.490 37.619 38.000 0.183 0.000 1.067 244 I HN 0.248 nan 8.210 nan 0.000 0.413 245 A N 0.963 123.871 122.820 0.147 0.000 1.873 245 A HA -0.334 3.986 4.320 0.001 0.000 0.218 245 A C 2.011 179.692 177.584 0.161 0.000 1.193 245 A CA 2.625 54.752 52.037 0.151 0.000 0.629 245 A CB -0.931 18.119 19.000 0.083 0.000 0.826 245 A HN 0.470 nan 8.150 nan 0.000 0.447 246 D N -0.640 119.815 120.400 0.092 0.000 2.097 246 D HA -0.045 4.596 4.640 0.001 0.000 0.195 246 D C 2.116 178.502 176.300 0.144 0.000 0.989 246 D CA 1.821 55.883 54.000 0.104 0.000 0.827 246 D CB -0.249 40.547 40.800 -0.007 0.000 0.966 246 D HN 0.358 nan 8.370 nan 0.000 0.456 247 A N 0.478 123.336 122.820 0.063 0.000 1.865 247 A HA -0.236 4.084 4.320 0.001 0.000 0.217 247 A C 2.250 179.808 177.584 -0.043 0.000 1.191 247 A CA 1.877 53.892 52.037 -0.037 0.000 0.623 247 A CB -0.651 18.250 19.000 -0.165 0.000 0.826 247 A HN 0.245 nan 8.150 nan 0.000 0.444 248 R N -2.095 118.424 120.500 0.032 0.000 2.083 248 R HA -0.184 4.156 4.340 0.001 0.000 0.237 248 R C 2.229 178.619 176.300 0.150 0.000 1.137 248 R CA 1.817 57.969 56.100 0.087 0.000 0.951 248 R CB -0.638 29.759 30.300 0.162 0.000 0.851 248 R HN 0.739 nan 8.270 nan 0.000 0.434 249 Y N 1.630 121.997 120.300 0.112 0.000 2.293 249 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 249 Y C 2.084 178.011 175.900 0.046 0.000 1.137 249 Y CA 1.228 59.386 58.100 0.096 0.000 1.202 249 Y CB 0.083 38.579 38.460 0.060 0.000 0.990 249 Y HN -0.044 nan 8.280 nan 0.000 0.537 250 Q N -0.268 119.487 119.800 -0.076 0.000 2.230 250 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 250 Q C 2.168 178.062 176.000 -0.178 0.000 0.963 250 Q CA 1.789 57.493 55.803 -0.165 0.000 0.866 250 Q CB -0.670 28.063 28.738 -0.008 0.000 0.931 250 Q HN 0.485 nan 8.270 nan 0.000 0.452 251 T N 1.325 115.806 114.554 -0.121 0.000 2.812 251 T HA -0.014 4.337 4.350 0.001 0.000 0.264 251 T C 1.797 176.436 174.700 -0.102 0.000 1.042 251 T CA 0.578 62.625 62.100 -0.088 0.000 1.140 251 T CB 0.070 68.898 68.868 -0.066 0.000 0.870 251 T HN 0.112 nan 8.240 nan 0.000 0.445 252 I N 1.774 122.270 120.570 -0.123 0.000 2.233 252 I HA -0.020 4.150 4.170 0.001 0.000 0.243 252 I C 2.938 178.956 176.117 -0.166 0.000 1.093 252 I CA 0.975 62.214 61.300 -0.102 0.000 1.380 252 I CB -1.616 36.361 38.000 -0.038 0.000 1.067 252 I HN 0.169 nan 8.210 nan 0.000 0.413 253 A N 0.868 123.488 122.820 -0.333 0.000 1.972 253 A HA -0.063 4.257 4.320 0.001 0.000 0.219 253 A C 2.514 180.007 177.584 -0.151 0.000 1.169 253 A CA 1.850 53.715 52.037 -0.287 0.000 0.635 253 A CB -0.555 18.179 19.000 -0.444 0.000 0.810 253 A HN 0.425 nan 8.150 nan 0.000 0.446 254 A N -0.208 122.533 122.820 -0.132 0.000 1.930 254 A HA 0.093 4.413 4.320 0.001 0.000 0.215 254 A C 1.956 179.507 177.584 -0.054 0.000 1.176 254 A CA 1.146 53.138 52.037 -0.075 0.000 0.632 254 A CB -0.357 18.607 19.000 -0.060 0.000 0.819 254 A HN 0.373 nan 8.150 nan 0.000 0.445 255 I N -0.018 120.519 120.570 -0.055 0.000 2.264 255 I HA -0.274 3.896 4.170 0.001 0.000 0.248 255 I C 2.416 178.513 176.117 -0.033 0.000 1.111 255 I CA 1.211 62.488 61.300 -0.038 0.000 1.382 255 I CB -1.462 36.518 38.000 -0.034 0.000 1.060 255 I HN 0.355 nan 8.210 nan 0.000 0.418 256 C N 0.627 119.901 119.300 -0.042 0.000 2.467 256 C HA -0.083 4.377 4.460 0.001 0.000 0.279 256 C C 2.413 177.390 174.990 -0.023 0.000 1.347 256 C CA 0.219 59.220 59.018 -0.029 0.000 1.748 256 C CB -0.774 26.949 27.740 -0.029 0.000 1.977 256 C HN 0.495 nan 8.230 nan 0.000 0.501 257 D N 1.490 121.873 120.400 -0.030 0.000 2.123 257 D HA -0.105 4.535 4.640 0.001 0.000 0.196 257 D C 2.267 178.557 176.300 -0.015 0.000 0.992 257 D CA 1.761 55.749 54.000 -0.020 0.000 0.833 257 D CB -0.510 40.277 40.800 -0.022 0.000 0.954 257 D HN 0.504 nan 8.370 nan 0.000 0.455 258 A N 0.650 123.459 122.820 -0.018 0.000 1.930 258 A HA -0.089 4.231 4.320 0.001 0.000 0.217 258 A C 2.365 179.942 177.584 -0.012 0.000 1.175 258 A CA 1.899 53.927 52.037 -0.014 0.000 0.627 258 A CB -0.438 18.552 19.000 -0.017 0.000 0.815 258 A HN 0.256 nan 8.150 nan 0.000 0.443 259 V N -2.392 117.515 119.914 -0.012 0.000 3.471 259 V HA 0.212 4.332 4.120 0.001 0.000 0.258 259 V C 0.846 176.936 176.094 -0.007 0.000 1.192 259 V CA 0.969 63.263 62.300 -0.010 0.000 1.116 259 V CB -0.587 31.230 31.823 -0.011 0.000 0.792 259 V HN 0.563 nan 8.190 nan 0.000 0.459 260 S N 0.000 115.696 115.700 -0.006 0.000 2.498 260 S HA 0.000 4.470 4.470 0.001 0.000 0.327 260 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 260 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517